Mercurial > repos > malex > secimtools

comparison test-data/TEST0000_compound_identification_output.tsv @ 2:caba07f41453 draft default tip

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"planemo upload for repository https://github.com/secimTools/SECIMTools/tree/main/galaxy commit 498abad641099412df56f04ff6e144e4193bbc34-dirty"
author malex
date Thu, 10 Jun 2021 15:41:17 +0000
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1:2e7d47c0b027 2:caba07f41453
1 rowID_first MZ_first RT_first compound
2 0 474.34671140567497 11.4420366460235 Compound_3948
3 1 553.543269502578 14.584385724776402 Compound_6473
4 2 552.494521505721 15.361964781832302 Compound_7091
5 3 396.274008860028 8.0763035254653 Compound_687
6 4 801.689625980495 10.873359746769399 Compound_656
7 5 579.52650120206 8.52665136775676 Compound_2345
8 6 884.7775008126961 14.3755639146155
9 7 520.332281191103 14.616190912897698 Compound_5830
10 8 419.318867483192 15.504117447623802
11 9 456.36532408282096 14.947356487565598 Compound_4288
12 10 402.28850851880304 15.599335316606 Compound_1527
13 11 565.417704243613 14.588351086090698
14 12 339.29334910649897 10.6850085000355 Compound_2379
15 13 542.485625607512 15.211972703663001
16 14 751.56223344509 8.37155987014338
17 15 526.411236482926 14.7774219633552 Compound_3657
18 16 638.611044895051 16.62158475319
19 17 402.314570490142 15.8052174909533
20 18 474.307743962767 14.183209915397802 Compound_2079
21 19 678.680492648899 14.7688371499787 Compound_3796
22 20 781.548009162648 5.945966665850509
23 21 760.589660387368 13.0734250590241 Compound_6649
24 22 420.285369241395 13.081954187662802
25 23 568.34475001039 15.4693410818513 Compound_7096
26 24 313.228292966515 15.5830645436418
27 25 563.40854472046 8.24540971662489
28 26 592.566492734795 7.656275770507589 Compound_4946
29 27 678.474402056911 14.6078134784425
30 28 952.8296443178841 7.4312448491020895 Compound_3836
31 29 925.765312900706 14.8259383608994 Compound_845
32 30 376.30509209154195 15.0939587263775 Compound_2529
33 31 390.291837530485 14.9221503408485
34 32 440.416047762168 6.164778866231849
35 33 521.310071347119 14.047338325484601
36 34 530.406666992552 10.4110262590233
37 35 648.440580587553 14.2402373517416
38 36 517.4003819879099 13.787258565570099
39 37 745.5977843631731 11.6845834336358
40 38 301.151514707867 13.375007760964
41 39 672.544366136131 7.63700470128358
42 40 432.277318721739 14.537233463561002 Compound_6925
43 41 810.550708188387 14.490415078199801 Compound_4010
44 42 898.7260760219591 15.7095272113591 Compound_3813
45 43 678.689646144613 6.24876807119137
46 44 375.25646555140406 14.9128951488909
47 45 580.5589912598671 15.1978046639234
48 46 968.8642278496151 8.78568683813412 Compound_1659
49 47 837.604763425069 8.3037515301396
50 48 604.406636467912 15.461246552533
51 49 593.680616497116 11.175946647530198 Compound_4223
52 50 921.7313437791111 0.222818243431749 Compound_962
53 51 751.555467927123 15.1671003427039
54 52 419.27139490665604 6.71059256223976
55 53 500.322780301399 8.407576632128661
56 54 664.449155665291 15.6535465575498
57 55 604.4442378887901 13.8609880549772 Compound_1952
58 56 554.513350133367 15.0635745773946 Compound_3721
59 57 487.382454494408 15.3882968911571 Compound_3577
60 58 496.48293310952903 14.178117143149299
61 59 560.372600825014 15.1974991011197
62 60 636.44943924411 13.1333113475172
63 61 729.660485287456 15.6139778437943 Compound_2739
64 62 974.917812327341 8.29547341748819 Compound_403
65 63 492.884185113171 15.1052659262936
66 64 968.76699483672 14.721521638334501 Compound_743
67 65 428.33766836175596 13.695051435113198 Compound_7165
68 66 666.646979351574 15.1039923006876
69 67 358.36703697837095 15.4447610882876 Compound_3376
70 68 429.296654965776 6.947050949077519
71 69 893.705495403283 14.896521688159401
72 70 356.907644298034 15.618939881033
73 71 637.5036997489959 14.2547009789224
74 72 510.423391403557 13.646334620845499
75 73 591.415860978761 15.3820032628282
76 74 371.073117533582 14.3048567139913
77 75 811.568618184324 14.8221198465415
78 76 874.7835437853239 8.173843956115169
79 77 524.466157385886 14.481155728532698
80 78 397.300132196033 15.7620299987762
81 79 958.8843466391189 15.312930102862598
82 80 610.574377168712 6.00455044443112
83 81 458.31688544049 14.7587472570733 Compound_2029
84 82 462.373674373901 14.601324746193301
85 83 528.463357362613 14.473328985552401 Compound_7470
86 84 624.545085231726 8.77791545438533
87 85 397.32541263228796 5.941139968773509
88 86 931.7756680876829 14.6517497613815 Compound_2595
89 87 752.0841985510949 14.870180564177101
90 88 484.365466212461 15.5155410949155
91 89 540.462464548384 14.6474827205026 Compound_795
92 90 663.461632969438 6.80236559250965
93 91 784.728105903552 14.9744835125651 Compound_6588
94 92 580.534056075664 0.29555425469964003
95 93 624.588901365833 15.8141839837975 Compound_6127
96 94 382.410712023751 14.958132296273902
97 95 460.322119915707 1.6422216145191002 Compound_7726
98 96 909.781438104649 14.485378752596601 Compound_3503
99 97 1006.8873190689999 7.09090052940138
100 98 537.395420019669 16.083824945276803
101 99 877.715472840132 15.045894854948699 Compound_5539
102 100 512.425989235328 14.0973291194805
103 101 454.389197262706 14.894086434916801 Compound_4162
104 102 607.571188771351 11.5993683373878
105 103 940.820052065801 11.488129034343801
106 104 429.346960570561 7.299038724632
107 105 556.449317909259 8.06596863954612
108 106 516.3972621251979 14.791703056061198
109 107 963.823125118848 14.414879933778401
110 108 540.462877259829 14.214092951494901 Compound_5625
111 109 590.425042559633 15.9101217938053
112 110 335.22476513895197 14.4727420610098
113 111 566.511653851239 7.28039947047205 Compound_4337
114 112 623.457682776317 15.130848980005199
115 113 424.366022800518 7.79617054105651 Compound_4907
116 114 701.637140303726 15.1146210468916
117 115 651.656331034982 14.5583410265484
118 116 939.6728863212711 6.3618470674800705 Compound_6451
119 117 608.522079282737 14.3465254634364 Compound_4504
120 118 908.765929832521 6.7513347057034805
121 119 339.285934141394 16.712022760834902 Compound_4212
122 120 793.793610885885 14.5335481945312
123 121 678.4749092903891 8.49502395996475
124 122 502.336177603849 9.48391005757069
125 123 594.584915865833 15.410428298259802 Compound_6648
126 124 730.5476156521901 14.8448682991081
127 125 472.326464836411 8.15764675506168
128 126 311.29341717938 14.8780254142396
129 127 850.782568696499 0.346547404468878 Compound_4135
130 128 767.534988734758 11.6090192994944
131 129 651.508104389207 15.461647594420599
132 130 931.7595226206979 13.8903709132054 Compound_72
133 131 469.41078318382597 8.0964665932506 Compound_2933
134 132 377.274697566812 9.343839138476289
135 133 652.6368939698381 8.43170016863244
136 134 384.34923000795 15.2233916562479 Compound_5892
137 135 1054.28679910541 9.05757040002486
138 136 892.829743795416 16.238350117951402 Compound_7547
139 137 612.531722105512 15.494795364084402
140 138 807.575826720483 12.799751586329698 Compound_1522
141 139 834.7899731713111 7.88129001814847 Compound_1259
142 140 540.466785203002 14.283585816433199 Compound_6019
143 141 512.430804720143 1.92941712415619 Compound_1533
144 142 583.54698096572 14.622149414477198 Compound_5341
145 143 496.39640758918296 14.817823442417
146 144 1069.3051703474198 1.0720048063804 Compound_6640
147 145 590.417147665688 6.15806507646342
148 146 853.815020036014 16.7515150795716
149 147 664.6536447354599 14.396484862536 Compound_2573
150 148 928.835588023382 14.4394119385442
151 149 376.306559735979 14.2736092993981 Compound_3595
152 150 339.2879172941 14.5777548075406 Compound_844
153 151 934.782313466804 1.9098833835381699 Compound_453
154 152 368.424843823314 6.74184683983313 Compound_6415
155 153 386.287719726994 3.8899887171045093 Compound_7018
156 154 604.404666721944 14.6698009416625 Compound_5622
157 155 419.279027441484 14.530328773621301 Compound_1186
158 156 486.347299232678 15.1633866512578 Compound_250
159 157 486.39254983844705 9.899877148253749
160 158 341.400330714211 8.09228917528124
161 159 480.55304635066705 14.733517111052802 Compound_4700
162 160 804.6233351773309 14.7955191327095
163 161 402.292869839696 15.318425326577401
164 162 428.34328251722803 14.317424451052402
165 163 430.386524973636 15.2798846965539 Compound_1282
166 164 700.2364619043599 15.2974616546026
167 165 568.490288915538 6.938097504696491 Compound_3165
168 166 592.424567913297 13.8991572052498 Compound_5193
169 167 500.311022033451 15.908930500936902
170 168 316.20692385594896 11.4637144978225
171 169 330.22311331768503 5.0684876265604
172 170 486.33844254450304 15.091852443280699
173 171 465.42643886259003 15.0682052877735
174 172 398.763829729497 15.549985238752999 Compound_746
175 173 1013.2220236101599 9.414629167348
176 174 400.30564756201596 7.976853185511559 Compound_4754
177 175 568.494809707595 7.75779121429754 Compound_7062
178 176 486.349488319254 14.1989861597662
179 177 482.34853486787904 15.394136523997801 Compound_6967
180 178 440.29470696064203 14.447208808586199
181 179 356.919246414987 7.61511824819118
182 180 582.508850492893 7.572442243441469 Compound_3604
183 181 949.798909357337 14.4228333477866 Compound_6097
184 182 425.22493083289396 14.699504911328
185 183 440.375166609867 14.7264922169511
186 184 578.517778683645 14.791116094677301
187 185 444.325485206472 14.011372181284699
188 186 500.283992094834 15.4455461439488 Compound_6559
189 187 880.745643357832 15.4151842646069 Compound_7761
190 188 526.4489461153299 15.547848038009 Compound_4859
191 189 510.449360064541 15.379005039307001 Compound_2731
192 190 935.875649478409 0.329318496152521
193 191 663.452782982586 14.0071389659225
194 192 811.6064983446961 16.0157594623039 Compound_2950
195 193 484.328404871206 7.54478726058396 Compound_738
196 194 570.474713247564 13.477044343504 Compound_4160
197 195 631.475430556793 15.466141437038699
198 196 778.90667665833 7.02317816314842
199 197 498.41535083433405 15.240462602853501 Compound_4030
200 198 426.322722704132 14.4398260158265 Compound_3530
201 199 594.506539685596 14.738596015611698
202 200 936.8023324069991 1.35035404581753 Compound_281
203 201 930.854564689398 8.01029899896133 Compound_3324
204 202 447.34353330553495 15.237013322762802
205 203 532.387721117762 13.615571854755 Compound_1956
206 204 743.541889829669 15.389578864767401
207 205 663.457799215816 14.109623544647
208 206 496.40610114886397 8.359541980952999
209 207 944.723920068107 13.734394987049198
210 208 666.686998077672 4.86944432078458 Compound_7538
211 209 590.4183428259739 14.2300157247944
212 210 819.568081774179 13.8770510220147 Compound_3438
213 211 881.7425338569079 14.9512781474788 Compound_7682
214 212 474.303558151584 8.18053612758359 Compound_4737
215 213 874.970001069124 0.8369706812826679
216 214 768.5420288324249 15.154056403348 Compound_7308
217 215 841.6977930767321 6.22496887768954
218 216 449.290962873795 5.826551847354879 Compound_3547
219 217 894.850679472686 15.3412358491369
220 218 862.780003242076 6.93736921762656
221 219 447.356556640957 6.55637233728284
222 220 304.300114245517 6.0339169043444505 Compound_3849
223 221 636.638996928863 15.4382730086795
224 222 356.24597817532697 14.185948041127201 Compound_2947
225 223 371.297102346519 15.726938633935099
226 224 824.7688117306619 6.915902375318531 Compound_4193
227 225 482.35613990005095 14.863257637895998
228 226 811.560412016203 7.79496289388855
229 227 664.6528536778679 15.378548506979302
230 228 665.0177789787069 7.5452501998111705
231 229 550.634906434852 15.1640461564816
232 230 779.596764625494 15.0987051751774
233 231 629.553489029145 14.4158246060778 Compound_501
234 232 579.538609882983 14.3943321189112
235 233 458.39503084623 15.0022994059436
236 234 332.336646189458 13.8468875918615
237 235 370.30523851814905 8.074621092158491
238 236 610.5414367323381 14.0909495300219
239 237 867.737285634439 15.629878096821198
240 238 993.871060135012 15.103196543645302 Compound_4363
241 239 811.6603411738071 15.233465589706599
242 240 312.316865718242 14.4075214704262
243 241 524.434480656888 6.464230471354161
244 242 967.709013421606 12.4348852740855
245 243 408.36503096733804 14.978151125829001 Compound_5769
246 244 479.389264977141 7.84695042851156
247 245 442.288756497389 15.1607901157853
248 246 766.532310818772 6.06340435164659
249 247 912.79860228901 14.347469674957098 Compound_1035
250 248 457.37009776175 7.64231501808758 Compound_7222
251 249 546.393889832984 14.611720977112698
252 250 485.12016048135996 14.4592779501316
253 251 680.4791941670011 14.362829740471001 Compound_6053
254 252 560.413347504597 14.830323243129401
255 253 399.25916448389097 8.20223249631104
256 254 484.444984784665 15.255155299602
257 255 432.275530919031 13.820265449073698
258 256 992.9580990494729 5.509070996513691 Compound_1053
259 257 723.512263549046 6.731196229427531
260 258 975.739022563063 0.0645695697672762
261 259 610.574219768632 15.072943080762801 Compound_726
262 260 582.465309712136 14.2899342355164
263 261 360.231307973326 15.2534670321187
264 262 724.520222500238 14.571922299621999
265 263 635.459119190854 7.37690229137134
266 264 700.628860982578 15.4035906031711 Compound_7704
267 265 528.417629445505 15.062176798173699
268 266 526.485483078983 6.21626451815261
269 267 510.45688466299896 8.55773255507562
270 268 634.451903207016 14.6606500421333 Compound_4894
271 269 901.989571551907 14.7945300801896 Compound_532
272 270 460.364629102574 15.3890744453071
273 271 1015.0483015857599 7.7027052841626
274 272 356.34722203291 6.95433046154146
275 273 430.375297485611 14.376818556439499
276 274 412.26454399240305 14.4734005549324
277 275 414.352422056698 14.1757488900605 Compound_2174
278 276 398.247023601914 14.0419771348562
279 277 568.484516392204 14.4280129280542
280 278 934.873717680606 8.167357278875441 Compound_817
281 279 744.5484962936999 9.34131154125887 Compound_7369
282 280 707.490188607391 14.6223666242167 Compound_7747
283 281 1014.2327313334 15.1378545109304
284 282 666.64413637808 15.5135176484257 Compound_7647
285 283 736.546909398825 15.8287712223889 Compound_1138
286 284 810.552523695688 14.542725360950199 Compound_4010
287 285 720.732594773069 15.121410043498301 Compound_579
288 286 613.468411030981 15.4086854554825
289 287 612.550516501249 7.44140635085431
290 288 892.825620437293 13.9399191676997
291 289 550.519654282317 15.0472647797332 Compound_4026
292 290 328.24561696002996 14.4640482357861 Compound_6787
293 291 464.302336001009 9.77877196148022
294 292 964.92876639839 6.585405174251321 Compound_5820
295 293 372.23396996882894 10.1301309130825
296 294 545.421512134423 12.957651421576701
297 295 526.407783850707 15.0269016167957 Compound_1191
298 296 930.762610376452 14.801138853184199
299 297 335.223569893773 15.7993070069533 Compound_6239
300 298 766.530612408795 14.984120141141501 Compound_3066
301 299 432.288522140578 15.487211886716599
302 300 552.527189372531 15.2250972091891
303 301 355.289939764319 4.81476421087307 Compound_1076
304 302 485.354230082481 14.219618925590401
305 303 485.392281907229 5.82758998615668
306 304 582.548776140286 14.733108159065402 Compound_1400
307 305 458.308605245638 14.4988600902604 Compound_473
308 306 560.379451036845 12.985054194165599 Compound_2815
309 307 550.635561170473 13.521712737151198
310 308 554.471476904198 14.1408944733051
311 309 335.227044440419 15.2058217912533
312 310 678.682063598741 14.775571344663101 Compound_3796
313 311 485.443358445909 8.310118860282989 Compound_411
314 312 582.463972058327 15.809553045641199
315 313 663.454055389515 7.846518163235589 Compound_318
316 314 880.81977591833 14.637154773540301 Compound_4475
317 315 631.343020746132 14.872829476391699
318 316 1056.2980531425599 15.1780549138392
319 317 478.32548547372 14.319263571328001
320 318 456.30282919973604 14.447748853397501
321 319 923.7780833303999 14.501484232046002 Compound_378
322 320 940.82583199824 15.286708810411598
323 321 766.53091261416 14.692032512709401
324 322 386.325333075989 15.746701082643302 Compound_919
325 323 614.497411341969 14.4832680436267 Compound_5390
326 324 374.242935521445 16.088321887584698
327 325 433.28945965759806 15.1578924595141 Compound_4944
328 326 356.315909827979 15.0865967355302 Compound_5786
329 327 304.299407653135 15.1447581783077 Compound_2321
330 328 374.291288418099 6.61640934075103 Compound_73
331 329 968.7596241922391 14.893361926496999 Compound_743
332 330 498.305796809655 14.5863431483628 Compound_5987
333 331 589.452353175537 12.8770403273851
334 332 483.33347155597295 14.200581856988599 Compound_6006
335 333 962.8131856180389 14.591584050959 Compound_4449
336 334 932.872095478093 15.8907283058748
337 335 986.277734128609 15.0929949909886 Compound_6999
338 336 540.498687510128 14.3951745191091
339 337 414.326925990596 14.4434349349874
340 338 560.425892569285 6.50808210150868
341 339 510.45178736468597 7.71851954177494 Compound_3134
342 340 337.234823899655 16.3976233841623 Compound_6050
343 341 482.33496506759906 15.4241821254146 Compound_7786
344 342 526.408062133058 14.8257366882092 Compound_3657
345 343 540.471794087335 15.276374969861
346 344 722.495133590467 15.8568469621676
347 345 500.4281784992 15.2018796986695 Compound_5640
348 346 665.466988953684 14.300282657955599 Compound_3118
349 347 567.4285069633 8.877988877956382
350 348 596.607681508827 8.203592920604661 Compound_1112
351 349 304.30179040142 17.017366197153002 Compound_6708
352 350 402.25348767060797 9.04585527535283 Compound_2134
353 351 880.974969964378 8.12954457472806
354 352 716.569950270179 14.949450586623799 Compound_2165
355 353 500.388401895337 15.233089396336998
356 354 767.544116875856 6.285402734798289
357 355 487.382083732398 8.212759520373371
358 356 563.343398698286 14.797912862435501 Compound_6896
359 357 524.496415454014 14.7924139430765
360 358 370.25924226141996 14.319386505883902 Compound_971
361 359 302.205241898854 3.9499794054864
362 360 337.233429282394 8.37954482096975 Compound_68
363 361 333.298827698581 14.8503305773064 Compound_2734
364 362 971.8786004232061 16.218795156862498 Compound_458
365 363 311.189324428332 14.856125665195
366 364 675.522762832783 14.1067496895016
367 365 470.31308806228 14.2093730319678
368 366 877.718220045934 15.606945135658698
369 367 382.262911274332 4.8757587033456 Compound_3357
370 368 517.3462320210621 14.404113524233901
371 369 420.28324335484496 6.976113830111821 Compound_3944
372 370 972.8987442778849 8.0751443274382
373 371 784.58870472102 13.982691966147199 Compound_3554
374 372 1001.07079183565 14.415373669128199
375 373 442.35548612879995 13.974713458480801 Compound_4043
376 374 485.440321725615 1.7985147251208002 Compound_4049
377 375 560.413447964822 9.574978562788301
378 376 855.9536633958639 13.2636420677232
379 377 680.480970152621 0.24424312760597303 Compound_478
380 378 951.8142850567231 14.232594692647801 Compound_7696
381 379 414.25039050024805 13.215819601656301 Compound_2342
382 380 962.820261380715 14.4126091669856
383 381 339.254006317879 14.4372173359791
384 382 720.73699327616 14.408176315235698
385 383 771.64859328075 15.0214642794574 Compound_1688
386 384 683.59624099532 8.08058673971065
387 385 867.6743828703819 16.251841228216698
388 386 442.39396303853204 8.78201975623889
389 387 300.201715599641 14.2163713341291 Compound_6154
390 388 791.688523960441 14.9181589890479 Compound_2870
391 389 396.28412107558097 6.778033200798
392 390 514.37075162127 7.92138374234491 Compound_2957
393 391 788.613002928009 14.8314080452833
394 392 636.4528446068911 13.4901805215977 Compound_3158
395 393 912.794606234082 15.190943128727099 Compound_3606
396 394 735.580098693048 14.7137018093481 Compound_2716
397 395 892.7394997062551 8.25439440075145 Compound_4409
398 396 926.723179135614 14.900254856668198 Compound_3894
399 397 955.750984602141 13.2691176046226
400 398 568.421464123523 1.80560796720968 Compound_7236
401 399 304.894253171706 14.7632508727599 Compound_5990
402 400 672.536719092651 14.7201467790046 Compound_3908
403 401 663.450644678068 8.12050804791876 Compound_5187
404 402 983.876114986041 13.216955772660802 Compound_4794
405 403 1069.34418160414 15.412790784760599 Compound_1075
406 404 487.385430464083 15.266209389179199 Compound_3577
407 405 498.458700132015 14.9441245586295
408 406 594.5746744236441 14.147812182567101
409 407 543.479781336024 15.495851758682198 Compound_5130
410 408 590.432775281854 14.7838527634499
411 409 723.570356888216 14.9850488862517
412 410 990.8499875639419 13.510691296749899
413 411 428.332588537572 14.945908626191098
414 412 629.219239653936 14.538600106905001 Compound_6806
415 413 570.466298791568 8.383303014967119
416 414 788.508927122664 14.849062832785599 Compound_174
417 415 875.7849021680479 9.288067034355741
418 416 560.415989812594 15.086289210098801 Compound_2076
419 417 428.26208996131203 15.109332576024599
420 418 399.25446299365194 9.028872491562302 Compound_7196
421 419 458.31346280969706 16.4545106497426
422 420 427.39625490194504 16.4498662640942 Compound_3859
423 421 402.284659607633 15.3708796442592 Compound_1527
424 422 894.7090130864971 14.8262847231374 Compound_6257
425 423 330.234519539637 13.623865734969199
426 424 441.37756381522 14.479733784769499 Compound_1882
427 425 652.670046103049 15.2515314333624
428 426 916.829002080828 8.457201750728789 Compound_3087
429 427 591.422231725736 8.2850107057903 Compound_3274
430 428 604.391987321761 14.537988811879599
431 429 652.628121120591 16.5449089139579
432 430 398.291810795075 16.1622523027609
433 431 397.29080265165396 15.143575067576402 Compound_6666
434 432 468.408228410268 5.24636311747673
435 433 307.184902456514 13.527457668150001
436 434 375.243115238611 5.29173646807161
437 435 366.264007534421 16.513564479494697
438 436 388.228862283529 5.43331980605268 Compound_1556
439 437 520.332173790999 12.8434315848247 Compound_3413
440 438 508.478333099973 14.252715052427199
441 439 561.417451472937 16.3920540037217
442 440 525.4721843639389 14.3353910581744 Compound_1806
443 441 651.570337629218 14.5688603285734 Compound_6399
444 442 561.4135744967911 9.276381327654779 Compound_3220
445 443 768.713116849576 5.60770932248597 Compound_6956
446 444 384.240837862501 7.42977927324675 Compound_1003
447 445 415.325997424916 3.0194970956768596
448 446 514.367756858879 8.26651133875788
449 447 598.472557507741 16.1905628841076
450 448 550.510936037643 14.6879856600582
451 449 771.708917786841 5.09292620802556
452 450 609.555536324919 13.3802458741778
453 451 831.569220574824 15.2302879163815 Compound_6860
454 452 502.411273651561 14.4458735823615 Compound_3245
455 453 984.819470705263 15.031887640158699
456 454 547.404127482534 15.4118339519558 Compound_1535
457 455 752.406716571263 14.4293526760039 Compound_1988
458 456 542.37230835414 15.3273135591383
459 457 799.548930691218 14.918871286357 Compound_4110
460 458 566.4795279676821 16.3124845642525 Compound_1257
461 459 370.33461453956903 13.9970625560683
462 460 388.232943958389 7.143096124187441
463 461 510.449881824211 15.987863991954802 Compound_2863
464 462 610.529187509002 9.84235038103169
465 463 552.533539720641 14.771753493050001 Compound_503
466 464 767.543112085006 16.1035295427844
467 465 1025.92854636642 14.506268716718301
468 466 723.145711064626 0.300448615819412 Compound_1657
469 467 802.794698891315 8.053078127524529 Compound_760
470 468 548.4022730170079 6.11596783293217 Compound_4404
471 469 551.3615107059011 14.2951119062136
472 470 484.447930439622 15.235820144889999
473 471 608.5550870814241 7.59203332654965
474 472 432.28071177849404 14.0066948932991 Compound_757
475 473 806.5061765494501 0.8806965041741329
476 474 500.35804000627996 11.9414350545095 Compound_3522
477 475 785.733143772689 13.0076288656533
478 476 770.578451491893 1.9002820587446103
479 477 766.581575603042 14.4416715377631 Compound_6581
480 478 695.4961479910351 15.039932651748801
481 479 801.7064362123069 3.8332237055635296
482 480 436.34374838673995 15.6154925462445
483 481 568.494065213941 14.314793396001999 Compound_4569
484 482 763.5103888475571 15.0221558336203 Compound_1126
485 483 416.25851684515703 14.938636055476302
486 484 974.809150936459 14.704947952319902
487 485 380.27870045383696 16.3778636381424 Compound_1503
488 486 608.5939109370901 8.084075124557941
489 487 589.449788007372 9.241990000569071
490 488 353.26579740089204 6.2570810968786 Compound_2070
491 489 530.410888093696 15.342080252514
492 490 604.441765922533 8.37264442915292
493 491 678.67274816872 14.4996221097788
494 492 1007.29015999149 15.276355873192001
495 493 810.557653769927 7.389774393430691
496 494 390.238123720886 14.7656405015272
497 495 369.348733652007 14.860904375326 Compound_6324
498 496 552.539441250765 7.6737042113393095 Compound_994
499 497 555.5256703334011 14.484266493403098
500 498 638.615608072585 15.854757142409001 Compound_6024
501 499 486.34866694077994 14.086420562827302 Compound_1672