314955 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 8 8 7 7 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 2 2 3 3 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 7 30 3 31 4 5 6 7 8 7 9 10 11 12 13 14 20 15 21 16 22 17 23 18 24 18 25 19 26 19 27 28 29 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 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 -0.0914 1.3297 0.5667 -0.7741 1.0311 -1.1695 -0.0834 2.4349 -2.5675 3.1165 3.1076 -3.0045 -3.4883 4.4728 4.4638 -4.3621 -4.8458 5.1463 -5.2828 2.6057 2.5899 -2.324 -3.178 5.0043 4.9884 -4.7036 -5.5629 6.2022 -6.34 0.8159 0.8978 -1.8545 2.6738 1.5298 1.6201 0.2628 0.3573 -0.5308 -0.0691 0.0312 -0.4167 -0.0428 -1.2264 0.9716 -0.7384 -0.3643 -1.5433 0.6547 -0.7122 -0.6028 -0.442 0.226 -1.9764 1.9569 -1.0093 -0.344 -2.52 1.3862 -0.9627 -0.8491 -2.2014 3.0402 0.2907 -0.4145 -0.2377 -0.2556 -0.0386 -0.0593 0.0827 0.0176 -0.0129 -1.1481 1.2387 -0.4295 0.449 -1.0927 1.2941 -0.3842 0.4943 0.1284 0.0776 -2.1077 2.1564 -0.8217 0.7886 -2.0003 2.2449 -0.7145 0.8555 0.1716 0.1118 0.3469 -1.2045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004CE4B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.6058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18408602565540953701 11132069 177 18341894073854661463 11543360 7 15140966187651245315 12236239 1 17603587392250207778 12507560 40 17203609267868106648 12553582 1 18261386741478663819 13140716 1 18264489653723892547 13288520 33 18410576175822259495 13544592 145 17775013358054132798 13675066 3 17775002405681324911 13760787 5 17530686510815498223 13862211 1 18335416863629993995 14115302 16 17386011697539482842 14252887 29 18060424594923898406 14341114 176 16988846089947312658 14573314 32 17561086873441543442 15196674 1 18411138077867002973 15209289 33 18334859428815338587 15536298 74 18341894155374994873 15788980 27 17167859747003018759 15848700 24 18411698790152954260 17349148 13 18260833691409152499 17492 89 18124315171215381903 17804303 29 18341894104046182585 17844677 252 17917716802800354761 17862501 102 18410852174847465179 1813 80 18187369813504355988 18186145 218 18187640349362744197 18222031 100 18410852174488801413 18785283 64 17558811009512129920 19026448 4 17203890747134399267 19141452 34 17918272073679389391 200 152 16660641834706967916 20028762 73 18199468942958624543 204376 136 13758073008727799165 20612939 158 18114186388252922181 21033648 29 16773219704983004745 21267235 1 18410864287172477227 221357 26 13984657062213525159 221490 88 18191595361407551995 23366157 5 17970348341526799132 23402539 116 18411413990839940542 23557571 272 18200039434657365412 23559900 14 18130792282713576900 26918003 58 17060618888919980810 3004659 81 18114187419630408150 335352 9 18410293610577925237 3411729 13 18196646513984859904 351380 3 18187081749868555811 42 15 17704075096627498271 4214541 1 18202003209727138145 4340502 62 15769771360296503510 465052 167 18041006154198807115 5104073 3 18268718371624131953 5924683 9 16629950153482593839 67856867 119 18198338657425455065 7164475 11 17532647941413597460 7495541 125 16878238553114146129 8863177 126 17606416581824419763 9709674 26 18121501512395835443 9841814 1 18187355571672773392 9971528 1 18344145903791393380 9981440 41 17331108915646455889 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 11.43 1.64 0.98 1.66 0.6 -0.08 -3.3 -0.96 0.62 0.26 -1.08 -0.07 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 819.754 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.51 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.54 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.71 30 0.45 31 0.4 4 -0.71 5 -0.2 6 0.23 7 0.06 8 0.05 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 anion 1 4 acceptor 5 3 4 5 6 7 rings 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings 19 0 0 0 0 0 0 0 1 2