66761820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 13 15 15 16 10 14 6 7 10 14 26 27 8 11 12 14 17 9 13 10 18 19 15 23 20 21 22 16 24 16 25 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 4 14 12 17 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 -5.0409 1.9675 2.6368 0.7539 3.8094 -0.5965 1.8266 -1.3537 -0.4586 0.9277 -1.1795 2.566 -2.7262 2.7668 -2.566 -3.3332 1.4371 -0.4842 -0.6911 3.1581 1.8645 3.2584 -0.6105 -3.3073 -3.0459 3.8967 4.5179 0.5246 -2.1672 -0.0234 -0.1427 1.6481 0.2126 0.7937 -0.9362 -2.133 -1.5262 1.4647 0.465 -0.8666 0.7521 1.5452 0.3893 1.8133 -2.6184 -2.8335 -0.4525 0.3367 1.2666 2.3694 -1.7662 2.5194 2.2986 1.7089 0.2966 -0.193 1.6058 -0.296 0.5537 -0.1823 -0.533 0.0436 0.0839 -0.1497 -0.2652 -1.8203 0.1946 0.6617 -0.1142 0.1139 -0.6057 1.0628 -0.7222 -1.7359 -2.6522 -2.0984 -0.4399 0.3704 -0.1757 -0.22 1.2775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FAB45C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18337951165170651245 10967382 1 18409733945757455373 11132069 177 18408325510159515149 11543360 7 15769769178674558821 12251169 10 17894625980654022560 12382932 28 18409166640633421027 13140716 1 18049165759148625633 13380535 76 18409165528179109187 13538477 17 17750802227694676670 13583140 156 16298376990203406405 14897335 6 18411978061938139991 15219456 202 18337387124416615693 15536298 74 18341897342488440551 15775835 57 18343862238133156273 16945 1 18337397148690936583 17846911 113 18411696608394145785 1813 80 16805877365740743178 18186145 218 17988932124045344689 20510252 161 18198628915477793873 20525323 117 18338788017988920951 20559304 39 18259989249304523588 20645476 183 17459766997232938967 21452121 103 18339918208636579825 21501502 16 18193849141274818813 22854114 111 18340489976120786881 2334 1 18336832996188766487 23402539 116 18271232936730000837 23463225 33 18186235130178311396 23493267 7 17677354807898927130 23557571 272 17845375625209948599 23559900 14 18270696363152147372 2748010 2 18263650571722605255 276578 36 18412548699503128546 350125 39 18193845846686912069 4072396 5 18187915163209201633 449060 62 18411428280407000815 4990 188 17632307748031924677 5104073 3 18336554798884072153 53812653 166 18271805752429100761 6333272 397 18412262869493214617 7364860 26 18271245993626084134 77492 1 17459467930412893244 81228 2 17838341039820314455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.44 6.83 1.95 1.03 4.22 0.76 -0.1 -2.78 1.02 -0.48 -0.01 -1.08 -0.18 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 657.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 4 8 7 6 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.57 11 -0.15 13 -0.15 14 0.57 15 -0.15 16 0.18 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.37 27 0.37 3 -0.57 4 -0.48 5 -0.8 6 0.12 7 0.36 8 -0.14 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 8 9 10 rings 6 6 8 11 13 15 16 rings 16 1 1 0 0 0 0 0 1 6