4850 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 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 16 19 17 19 7 8 11 9 10 13 13 20 13 21 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 18 34 17 18 35 36 37 22 38 22 39 40 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 -4.2522 -5.7313 -0.0725 2.5871 4.0188 4.915 0.2239 1.0785 1.4405 2.3227 -1.2677 -2.478 3.8825 -2.7229 -3.3304 -3.844 -4.6887 -4.4589 -5.4482 5.2809 6.1495 6.3955 -0.6021 0.4148 1.2897 0.8604 1.6624 1.2082 2.1879 3.1561 -1.4907 -1.0999 -2.08 -3.1281 -5.127 -5.3348 -6.297 5.3746 6.9631 7.3968 1.6747 1.2667 -1.2699 -0.3062 1.5054 -0.598 -0.3339 -2.1527 0.5331 -1.346 -2.0545 -1.1802 0.2174 -0.1483 -1.426 0.6257 0.3927 -0.6272 2.0763 1.9781 -0.0609 1.2336 0.3566 -0.8814 -2.7542 -2.8499 1.1432 1.2148 -0.877 -2.0533 -2.7387 -2.6763 0.0475 -2.2367 -0.8077 3.1187 2.0098 3.0062 -0.722 1.6384 1.3484 -0.5099 0.4051 0.0085 -0.4853 0.2759 -0.6862 0.6323 -0.3524 1.011 0.0978 -0.0963 -0.0698 0.8027 -1.1788 0.5834 -0.4777 -1.378 0.6494 -0.5485 0.1893 -0.2206 -0.885 -1.6198 -0.2623 1.4504 -1.2365 0.4755 1.994 1.0956 0.927 -0.792 1.6537 -1.8737 -2.2123 0.3304 1.3396 -0.8814 0.4679 -0.2807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240489129826222481 10906281 52 18042136487371339526 11089746 13 18342171189756201248 117890 112 18413107282102518252 12236239 1 18412259532192732302 12596602 18 17822012008252696369 12788726 201 17845939502881750353 13073987 5 18335702805789385058 13103583 49 11674872265032850375 13167372 99 18410573968631205376 13177829 73 18413107256037419416 13288520 33 9223231849681527003 13583140 156 14490740308415868967 13631057 29 18263639748896454515 13785724 45 17903067838514023786 14739800 52 18129922568989535960 14790565 3 18334297595527105436 15183329 4 18343023272802919686 15348495 7 15792021120556517440 15716309 27 8935003676526193948 17349148 13 11455897983463418190 17780758 139 11818987487821599599 17870717 6 15769774663437258815 18222031 100 11455891334848977006 18608769 82 18339365288012491731 18643901 69 15697709424742653837 19427546 20 18343294895567869327 19489759 90 17561365097254741454 19784866 240 10375865282294547019 20281389 69 18113897160791533716 20511986 3 18341035368089815456 21150785 3 10447642535627959928 21315759 148 13695862606800647944 22950370 63 8790891782864450766 23198884 109 18060137643774052335 23402539 116 18201717366615667692 23402655 69 18342174483869627214 23559900 14 16845281761328591571 270888 7 18339644430600342817 2767999 5 18410007745585695888 2838139 119 18342174483648204488 293599 30 18334295383597653870 3472631 163 18272090466243792813 34797466 226 16701462398089760556 397830 11 13407083660246002844 441001 317 18343301500262050059 465052 167 7853579015697132816 474 4 18334856087351946275 5104073 3 17822567330771318506 543368 44 18412823607923327369 6299153 45 18267303141071567498 6328613 192 18336271249301649924 633830 44 18409730655707635430 636775 72 18270396222111132648 7062679 6 18412830178780373540 76465 3 9439402423718124483 7970288 3 9511454511798331153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.09 15.99 2.14 1.04 9.71 0.08 -0.04 9.88 -1.06 -0.69 0.27 -0.99 -0.03 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 917.409 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 18 19 9 5 4 12 8 14 10 7 15 6 17 16 3 11 22 2 21 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.37 11 0.41 12 -0.14 13 0.72 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.56 2 -0.36 20 0.16 21 0.16 22 -0.15 3 -0.81 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 5 -0.62 6 -0.62 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 4 4 5 6 13 cation 5 1 2 16 17 19 rings 6 12 14 15 16 17 18 rings 6 3 4 7 8 9 10 rings 6 5 6 13 20 21 22 rings 22 0 0 0 0 0 0 0 1 1