annotate shape-it/test_data/shapeit_on_CID30333_and_CID3037.sdf @ 0:bb92d30b4f52 draft

Uploaded
author bgruening
date Thu, 15 Aug 2013 03:34:00 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
1 3033
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
2 OpenBabel06221213273D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
4 30 31 0 0 0 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
8 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
9 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
10 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
11 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
12 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
13 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
14 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
15 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
16 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
17 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
18 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
19 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
20 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
21 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
22 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
23 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
24 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
25 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
26 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
27 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
28 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
29 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
30 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
31 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
32 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
33 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
34 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
35 1 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
36 2 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
37 3 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
38 3 30 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
39 4 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
40 5 7 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
41 5 9 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
42 5 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
43 6 7 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
44 6 8 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
45 6 10 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
46 7 11 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
47 8 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
48 8 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
49 8 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
50 9 14 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
51 9 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
52 10 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
53 10 23 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
54 11 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
55 11 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
56 12 13 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
57 12 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
58 13 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
59 14 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
60 15 18 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
61 17 19 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
62 17 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
63 18 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
64 18 28 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
65 19 29 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
66 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
67 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
68 3033
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
69
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
70 > <PUBCHEM_CONFORMER_RMSD>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
71 0.6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
72
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
73 > <PUBCHEM_CONFORMER_DIVERSEORDER>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
74 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
75 20
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
76 18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
77 39
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
78 29
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
79 42
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
80 38
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
81 35
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
82 30
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
83 25
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
84 33
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
85 28
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
86 32
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
87 36
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
88 26
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
89 24
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
90 40
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
91 11
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
92 27
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
93 37
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
94 7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
95 41
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
96 10
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
97 19
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
98 43
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
99 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
100 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
101 16
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
102 44
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
103 23
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
104 34
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
105 14
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
106 15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
107 31
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
108 9
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
109 13
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
110 17
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
111 21
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
112 22
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
113 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
114 12
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
115 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
116 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
117 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
118
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
120 28
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
121 1 -0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
122 10 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
123 11 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
124 12 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
125 13 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
126 14 0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
127 15 0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
128 16 0.66
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
129 17 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
130 18 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
131 19 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
132 2 -0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
133 22 0.4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
134 23 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
135 24 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
136 25 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
137 26 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
138 27 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
139 28 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
140 29 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
141 3 -0.65
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
142 30 0.5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
143 4 -0.57
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
144 5 -0.6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
145 6 -0.14
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
146 7 0.1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
147 8 0.2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
148 9 0.1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
149
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
150 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
151 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
152
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
153 > <PUBCHEM_PHARMACOPHORE_FEATURES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
154 7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
155 1 3 acceptor
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
156 1 4 acceptor
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
157 1 5 cation
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
158 1 5 donor
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
159 3 3 4 16 anion
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
160 6 6 7 10 11 12 13 rings
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
161 6 9 14 15 17 18 19 rings
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
162
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
163 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
164 19
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
165
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
166 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
167 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
168
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
169 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
170 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
171
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
172 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
173 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
174
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
175 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
176 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
177
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
178 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
179 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
180
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
181 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
182 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
183
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
184 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
185 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
186
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
187 > <PUBCHEM_CONFORMER_ID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
188 00000BD900000001
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
189
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
190 > <PUBCHEM_MMFF94_ENERGY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
191 65.6362
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
192
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
193 > <PUBCHEM_FEATURE_SELFOVERLAP>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
194 35.578
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
195
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
196 > <PUBCHEM_SHAPE_FINGERPRINT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
197 10366900 7 17386020514759110480
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
198 114674 6 16903282898360328323
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
199 11578080 2 17913245089295617604
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
200 11582403 64 14544541357940910356
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
201 11640471 11 18127963303313961600
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
202 12236239 1 18272088352834916308
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
203 12363563 72 18042978579496277287
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
204 12553582 1 18190740839094073615
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
205 12596599 1 18201439237582433270
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
206 12788726 201 18410285909464206003
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
207 13032168 30 18201440238019390274
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
208 13140716 1 18187086113919468457
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
209 13538477 17 18339642338307470464
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
210 13583140 156 17241914119188522922
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
211 13764800 53 17895191172601517065
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
212 13965767 371 17259888045752176376
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
213 14115302 16 18342181093776810149
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
214 14787075 74 17907866106787333628
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
215 15279307 12 18198622322777022915
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
216 15375462 189 18270674264943931347
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
217 15669948 3 18336550511731321249
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
218 16752209 62 18336841852664817743
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
219 16945 1 18188484791351783177
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
220 19433438 48 18059583550169763352
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
221 200 152 18130792217719576158
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
222 20645476 183 18270115859187436189
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
223 20905425 154 17970632883131290416
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
224 21452121 199 18046637711133085653
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
225 21639500 275 16988270998321974524
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
226 22112679 90 18342446063036096292
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
227 23419403 2 17835564502519425292
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
228 23493267 7 18115023138028600728
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
229 23526113 38 16660924516543134566
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
230 23557571 272 17821721762863303772
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
231 23559900 14 17896315990920094510
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
232 23598288 3 18411412925846384519
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
233 23598291 2 18059009613384180254
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
234 238 59 16343141308025475526
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
235 4340502 62 17273677940604857177
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
236 6049 1 17240202131864233360
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
237 6992083 37 18058168521433072460
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
238 7615 1 18201433675414973908
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
239 77492 1 18272651289913926852
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
240 81228 2 17968373550240022809
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
241 9709674 26 17896035610527288590
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
242
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
243 > <PUBCHEM_SHAPE_MULTIPOLES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
244 378.03
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
245 7.01
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
246 2.75
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
247 1.77
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
248 0.78
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
249 1.58
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
250 0.3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
251 0.41
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
252 1.94
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
253 -1.08
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
254 1.9
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
255 -8.69
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
256 11.04
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
257 2.58
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
258
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
259 > <PUBCHEM_SHAPE_SELFOVERLAP>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
260 790.335
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
261
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
262 > <PUBCHEM_SHAPE_VOLUME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
263 214.7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
264
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
265 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
266 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
267 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
268 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
269
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
270 $$$$
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
271 3037
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
272 OpenBabel06221213273D
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
273
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
274 27 28 0 0 0 0 0 0 0 0999 V2000
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
275 -4.6270 1.4735 -0.9536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
276 4.8388 -1.1619 1.2563 Cl 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
277 -0.2498 -1.8412 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
278 0.4506 1.3706 -1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
279 0.1177 0.9916 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
280 -1.1288 0.3277 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
281 1.3667 0.5707 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
282 -1.2580 -1.0607 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
283 1.4615 0.7850 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
284 -2.1705 1.1115 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
285 2.3933 -0.0252 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
286 -2.4288 -1.6652 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
287 2.6182 0.3915 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
288 -3.3414 0.5070 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
289 3.5502 -0.4186 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
290 -3.4706 -0.8814 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
291 3.6626 -0.2104 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
292 0.0389 2.0843 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
293 0.2183 0.8049 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
294 -2.0727 2.1943 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
295 2.3073 -0.1842 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
296 -2.5356 -2.7462 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
297 2.7192 0.5473 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
298 -4.3771 -1.3662 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
299 4.5580 -0.5122 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
300 0.2289 -1.3586 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
301 0.7059 1.4288 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
302 1 14 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
303 2 15 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
304 3 8 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
305 3 26 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
306 4 9 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
307 4 27 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
308 5 6 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
309 5 7 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
310 5 18 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
311 5 19 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
312 6 8 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
313 6 10 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
314 7 9 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
315 7 11 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
316 8 12 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
317 9 13 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
318 10 14 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
319 10 20 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
320 11 15 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
321 11 21 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
322 12 16 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
323 12 22 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
324 13 17 2 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
325 13 23 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
326 14 16 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
327 15 17 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
328 16 24 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
329 17 25 1 0 0 0 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
330 M END
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
331 > <PUBCHEM_COMPOUND_CID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
332 3037
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
333
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
334 > <PUBCHEM_CONFORMER_RMSD>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
335 0.6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
336
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
337 > <PUBCHEM_CONFORMER_DIVERSEORDER>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
338 8
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
339 10
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
340 12
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
341 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
342 7
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
343 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
344 11
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
345 3
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
346 6
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
347 9
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
348 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
349 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
350
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
351 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
352 25
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
353 1 -0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
354 10 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
355 11 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
356 12 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
357 13 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
358 14 0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
359 15 0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
360 16 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
361 17 -0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
362 2 -0.18
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
363 20 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
364 21 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
365 22 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
366 23 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
367 24 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
368 25 0.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
369 26 0.45
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
370 27 0.45
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
371 3 -0.53
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
372 4 -0.53
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
373 5 0.29
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
374 6 -0.14
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
375 7 -0.14
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
376 8 0.08
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
377 9 0.08
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
378
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
379 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
380 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
381
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
382 > <PUBCHEM_PHARMACOPHORE_FEATURES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
383 4
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
384 1 3 donor
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
385 1 4 donor
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
386 6 6 8 10 12 14 16 rings
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
387 6 7 9 11 13 15 17 rings
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
388
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
389 > <PUBCHEM_HEAVY_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
390 17
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
391
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
392 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
393 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
394
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
395 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
396 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
397
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
398 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
399 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
400
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
401 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
402 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
403
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
404 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
405 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
406
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
407 > <PUBCHEM_COMPONENT_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
408 1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
409
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
410 > <PUBCHEM_CACTVS_TAUTO_COUNT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
411 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
412
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
413 > <PUBCHEM_CONFORMER_ID>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
414 00000BDD00000008
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
415
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
416 > <PUBCHEM_MMFF94_ENERGY>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
417 44.6858
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
418
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
419 > <PUBCHEM_FEATURE_SELFOVERLAP>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
420 20.297
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
421
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
422 > <PUBCHEM_SHAPE_FINGERPRINT>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
423 10062212 137 18261117369936506423
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
424 104564 63 17986963035811110412
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
425 11458722 120 18339359768245870841
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
426 11471102 22 5472872458301843344
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
427 11578080 2 18190204380446433792
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
428 116883 192 18265608969609498196
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
429 12236239 1 18410856576819659107
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
430 12592029 89 18338223951597366363
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
431 13549 16 18410575084668353682
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
432 13693222 15 6555421915516066822
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
433 13764800 53 14189033175566991199
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
434 14115302 16 18186237320680093898
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
435 14341114 328 10087642619424135543
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
436 14787075 74 9511159855286719151
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
437 14993402 34 18410855451538227223
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
438 15099037 51 18340768233908588503
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
439 15207287 21 15719111361650760302
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
440 15375358 24 15647053767618106914
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
441 15775835 57 18272650117329930317
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
442 16945 1 17906452130063974618
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
443 17834072 14 15936410035134206066
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
444 18186145 218 17132117918276567720
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
445 19422 9 18271525295227750719
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
446 20279233 1 15719389529571237654
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
447 20645476 183 18339080393619327415
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
448 23402539 116 18186809105365620101
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
449 23402655 69 18342736308283284156
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
450 23559900 14 17603590712323212176
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
451 25 1 17561083592297532664
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
452 26918003 58 6266902359448424189
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
453 296302 2 15213020427345972082
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
454 3082319 5 18338798905472319583
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
455 34934 24 18341891845236497020
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
456 633830 44 17703790310130762689
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
457 74978 22 18266740181857992718
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
458 7832392 63 18340206284835898173
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
459 81228 2 15720767252053392762
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
460 9981440 41 17403743242177431832
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
461
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
462 > <PUBCHEM_SHAPE_MULTIPOLES>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
463 341.85
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
464 8.38
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
465 1.9
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
466 1.1
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
467 0.02
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
468 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
469 -1.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
470 1.94
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
471 -0.01
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
472 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
473 -0.39
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
474 -4.15
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
475 0.01
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
476 0
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
477
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
478 > <PUBCHEM_SHAPE_SELFOVERLAP>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
479 722.787
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
480
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
481 > <PUBCHEM_SHAPE_VOLUME>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
482 193
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
483
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
484 > <PUBCHEM_COORDINATE_TYPE>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
485 2
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
486 5
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
487 255
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
488
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
489 > <Shape-it::Tanimoto>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
490 0.606434
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
491
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
492 > <Shape-it::Tversky_Ref>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
493 0.721775
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
494
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
495 > <Shape-it::Tversky_Db>
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
496 0.791445
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
497
bb92d30b4f52 Uploaded
bgruening
parents:
diff changeset
498 $$$$