Mercurial > repos > bgruening > ctb_im_constrained_conf_gen
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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 11:36:47 -0400 |
| parents | 9c5121dd2fd4 |
| children |
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1-7364 RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 M END > <Name> (1) 1-7364 > <Family> (1) A > <PC_uM> (1) 1.68 > <TG_uM> (1) 3.7 > <RL_uM> (1) 0.32 > <set> (1) 1 > <Similarity> (1) 0.79189944134078216 $$$$ 1-211804 RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > <Name> (2) 1-211804 > <Family> (2) A > <PC_uM> (2) >42 > <TG_uM> (2) >42 > <RL_uM> (2) >42 > <set> (2) 2 > <Similarity> (2) 0.71304347826086956 $$$$ 1-302325 RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 1.3936 1.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 2.1556 2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 2 0 16 18 1 0 19 20 1 0 M CHG 2 16 1 18 -1 M END > <Name> (3) 1-302325 > <Family> (3) A > <PC_uM> (3) 0.850000 > <TG_uM> (3) 0.013000 > <RL_uM> (3) 0.015000 > <set> (3) 1 > <Similarity> (3) 0.76733254994124556 $$$$ 1-330465 RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > <Name> (4) 1-330465 > <Family> (4) A > <PC_uM> (4) 2.800000 > <TG_uM> (4) 0.310000 > <RL_uM> (4) 18.900000 > <set> (4) 0 > <Similarity> (4) 0.78485576923076927 $$$$ 1-372950 RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > <Name> (5) 1-372950 > <Family> (5) A > <PC_uM> (5) 10.600000 > <TG_uM> (5) 1.600000 > <RL_uM> (5) 3.500000 > <set> (5) 1 > <Similarity> (5) 0.77645659928656363 $$$$ 1-372955 RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 15 18 1 0 15 22 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > <Name> (6) 1-372955 > <Family> (6) A > <PC_uM> (6) 12.000000 > <TG_uM> (6) 67.600000 > <RL_uM> (6) 0.940000 > <set> (6) 2 > <Similarity> (6) 0.7807351077313055 $$$$ 2-24a RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > <Name> (7) 2-24a > <Family> (7) A > <PC_uM> (7) 0.120000 > <TG_uM> (7) 0.070000 > <RL_uM> (7) 0.630000 > <set> (7) 1 > <Similarity> (7) 0.75143843498273877 $$$$ 3-8 RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 1.4011 1.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 0.3241 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > <Name> (8) 3-8 > <Family> (8) A > <PC_uM> (8) 0.850000 > <TG_uM> (8) 0.013000 > <RL_uM> (8) 0.015000 > <set> (8) 0 > <Similarity> (8) 0.76733254994124556 $$$$ 4-4a RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > <Name> (9) 4-4a > <Family> (9) A > <PC_uM> (9) 2.800000 > <TG_uM> (9) 0.310000 > <RL_uM> (9) 18.900000 > <set> (9) 0 > <Similarity> (9) 0.78485576923076927 $$$$ 4-4b RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > <Name> (10) 4-4b > <Family> (10) A > <PC_uM> (10) 10.600000 > <TG_uM> (10) N/A > <RL_uM> (10) 3.500000 > <set> (10) 0 > <Similarity> (10) 0.77645659928656363 $$$$ 4-4c RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > <Name> (11) 4-4c > <Family> (11) A > <PC_uM> (11) 4.600000 > <TG_uM> (11) N/A > <RL_uM> (11) 2.300000 > <set> (11) 1 > <Similarity> (11) 0.79537149817295982 $$$$ 4-10a RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > <Name> (12) 4-10a > <Family> (12) A > <PC_uM> (12) 14.100000 > <TG_uM> (12) N/A > <RL_uM> (12) 202.000000 > <set> (12) 1 > <Similarity> (12) 0.76643192488262912 $$$$ 4-10b RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > <Name> (13) 4-10b > <Family> (13) A > <PC_uM> (13) 10.200000 > <TG_uM> (13) N/A > <RL_uM> (13) >4 > <set> (13) 0 > <Similarity> (13) 0.75666280417149478 $$$$ 4-10c RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > <Name> (14) 4-10c > <Family> (14) A > <PC_uM> (14) 2.800000 > <TG_uM> (14) N/A > <RL_uM> (14) 1.800000 > <set> (14) 0 > <Similarity> (14) 0.71522453450164292 $$$$ 4-10d RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 28 1 0 26 27 1 0 M END > <Name> (15) 4-10d > <Family> (15) A > <PC_uM> (15) 18.200000 > <TG_uM> (15) N/A > <RL_uM> (15) 17.300000 > <set> (15) 1 > <Similarity> (15) 0.73124300111982088 $$$$ 4-10e RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 24 1 0 22 23 1 0 M END > <Name> (16) 4-10e > <Family> (16) A > <PC_uM> (16) 29.300000 > <TG_uM> (16) N/A > <RL_uM> (16) 17.700000 > <set> (16) 0 > <Similarity> (16) 0.76196032672112024 $$$$ 4-10f RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 24 1 0 21 25 1 0 21 26 1 0 22 23 1 0 22 27 1 0 22 28 1 0 M END > <Name> (17) 4-10f > <Family> (17) A > <PC_uM> (17) >11 > <TG_uM> (17) N/A > <RL_uM> (17) >11 > <set> (17) 0 > <Similarity> (17) 0.73124300111982088 $$$$ 4-10g RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > <Name> (18) 4-10g > <Family> (18) A > <PC_uM> (18) >11 > <TG_uM> (18) N/A > <RL_uM> (18) >11 > <set> (18) 1 > <Similarity> (18) 0.74628571428571433 $$$$ 4-10h RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 23 1 0 21 24 1 0 22 23 1 0 22 25 1 0 24 25 1 0 M END > <Name> (19) 4-10h > <Family> (19) A > <PC_uM> (19) 40.400000 > <TG_uM> (19) N/A > <RL_uM> (19) 66.800000 > <set> (19) 0 > <Similarity> (19) 0.73536036036036034 $$$$ 4-10i RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 23 1 0 21 24 1 0 22 23 1 0 22 25 1 0 24 25 1 0 25 26 1 0 M END > <Name> (20) 4-10i > <Family> (20) A > <PC_uM> (20) 8.500000 > <TG_uM> (20) N/A > <RL_uM> (20) 16.200000 > <set> (20) 1 > <Similarity> (20) 0.72555555555555551 $$$$ 4-10j RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 23 1 0 21 24 1 0 22 23 1 0 22 25 1 0 24 25 1 0 25 26 1 0 M END > <Name> (21) 4-10j > <Family> (21) A > <PC_uM> (21) 3.300000 > <TG_uM> (21) N/A > <RL_uM> (21) 7.200000 > <set> (21) 0 > <Similarity> (21) 0.71055495103373234 $$$$ 4-10k RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 23 1 0 21 24 1 0 22 23 1 0 22 25 1 0 24 25 1 0 M END > <Name> (22) 4-10k > <Family> (22) A > <PC_uM> (22) 1.700000 > <TG_uM> (22) N/A > <RL_uM> (22) 26.300000 > <set> (22) 1 > <Similarity> (22) 0.7386877828054299 $$$$ 4-10l RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > <Name> (23) 4-10l > <Family> (23) A > <PC_uM> (23) 3.500000 > <TG_uM> (23) N/A > <RL_uM> (23) 27.900000 > <set> (23) 0 > <Similarity> (23) 0.7584204413472706 $$$$ 4-10m RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 M END > <Name> (24) 4-10m > <Family> (24) A > <PC_uM> (24) 11.500000 > <TG_uM> (24) N/A > <RL_uM> (24) 27.000000 > <set> (24) 1 > <Similarity> (24) 0.75057471264367814 $$$$ 4-10n RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > <Name> (25) 4-10n > <Family> (25) A > <PC_uM> (25) 2.500000 > <TG_uM> (25) N/A > <RL_uM> (25) 0.440000 > <set> (25) 0 > <Similarity> (25) 0.73702031602708806 $$$$ 4-10o RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 25 1 0 21 26 1 0 21 27 1 0 22 23 1 0 23 24 1 0 M END > <Name> (26) 4-10o > <Family> (26) A > <PC_uM> (26) 4.900000 > <TG_uM> (26) N/A > <RL_uM> (26) 10.300000 > <set> (26) 0 > <Similarity> (26) 0.72314507198228128 $$$$ 4-10q RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > <Name> (27) 4-10q > <Family> (27) A > <PC_uM> (27) 0.440000 > <TG_uM> (27) N/A > <RL_uM> (27) 5.000000 > <set> (27) 0 > <Similarity> (27) 0.74971297359357059 $$$$ 4-10r RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 27 1 0 25 26 1 0 26 28 1 0 M END > <Name> (28) 4-10r > <Family> (28) A > <PC_uM> (28) 0.910000 > <TG_uM> (28) N/A > <RL_uM> (28) 26.100000 > <set> (28) 0 > <Similarity> (28) 0.74120317820658344 $$$$ 4-10s RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > <Name> (29) 4-10s > <Family> (29) A > <PC_uM> (29) 0.570000 > <TG_uM> (29) N/A > <RL_uM> (29) 0.500000 > <set> (29) 2 > <Similarity> (29) 0.70978260869565213 $$$$