46223650 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 8 8 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 10 21 9 11 34 35 6 7 8 9 15 16 12 22 13 23 14 24 11 12 13 17 25 26 17 27 18 28 19 29 30 20 31 20 32 33 36 37 38 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 8 4 24 14 27 17 2 1 11 3 9 17 14 30 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 6.9338 -3.3576 -1.9153 2.9928 -4.259 3.407 3.9032 1.5936 -3.1737 5.6417 -1.8726 4.7313 5.2276 0.5619 -3.9478 -5.592 -0.8 -4.9697 -6.6139 -6.3027 7.8113 2.7405 3.5966 1.4178 5.0499 5.8816 0.7088 -2.9204 -5.8537 -0.9344 -4.7277 -7.652 -7.0983 -2.7991 -1.0705 7.9297 7.4978 8.7967 -0.5701 2.1874 0.5496 0.2567 0.1224 0.3477 -0.1117 0.5482 1.1313 -0.2985 0.8222 0.0701 -0.3893 0.5342 -1.2358 0.5318 0.8208 -2.1845 -0.4168 -1.7749 -0.9409 0.6512 -0.1887 0.7767 0.1468 -0.6701 0.2826 -1.5887 1.5857 1.0469 -3.2422 -0.0982 -2.5136 0.5875 0.3218 -0.1294 -1.8781 -1.1201 -0.623 0.7553 -1.8593 0.3841 0.1162 -0.9447 1.3748 0.7411 0.1571 -0.2925 -0.523 -1.2831 1.0364 -0.1186 0.0507 0.143 0.2903 0.0121 0.1047 0.0391 0.4393 -1.7464 2.4152 1.7906 -2.3192 1.8549 -1.163 0.0443 0.1893 1.3475 -0.0353 0.1248 0.0097 -2.3517 -2.3665 1.1653 0.9116 -0.0032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C1512200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.8678 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 10 15 17489863860859490432 10087517 78 10375878463407429371 10299344 5 18187085048392759594 106641 1 14405182898502496631 10968037 39 14923945648298192353 11315181 36 18409169917978629185 11524674 6 17418092139792712991 11646440 116 16415479350870010642 117890 112 9943811083904966576 11963148 33 18335695057405515954 12091667 2 17168146711127548009 12166972 35 17894633664857385572 12236239 1 18040719172905068461 12596602 18 18411135848958656080 12616971 3 16845281770324986812 13073987 5 16629974213662181122 13288520 33 18408322198977113225 13533116 47 12901810719279259440 13668630 136 18333733494743955822 13685833 64 17989207040896891488 13885169 127 18343021056452361689 14123256 10 16588024615078327990 1420 363 17989489623331696616 14251752 14 17313373523055270661 14251764 18 12823292403347522848 14556957 393 15719684155854309222 14729087 3 8935002559602828667 15183329 4 16950278520347965130 15348495 7 16988274395345881755 15352257 5 18341614793775758814 15716309 27 18131631201015516078 17844677 252 18201723959354089816 17857418 61 18040713666741008322 18222031 100 17967246524672011925 18927931 339 18343582963150340103 19433438 28 17846776299891857288 200 152 16732979821574769669 21033648 29 16343409614738049625 21054139 6 18186519912765487858 21150785 3 15213020465990258163 21267235 1 18262241123097965139 21315759 40 18186804647869834506 21623969 137 17060626585780807662 220451 1 18113899329850037329 22061861 79 14562804439335772098 221357 26 16225764108523514524 2297311 6 18343868814213779361 2303208 19 17418103100269137868 23035841 295 18335422370046716035 23081809 10 16805599223189324704 23522609 53 17970657158096829684 23559900 14 18266173019370420521 2767999 5 10663825169795632483 29717793 49 17676491636037804926 3004659 81 18114179765381416960 3009799 131 13262395570197310239 3178227 256 16845570916740814730 351380 3 18186516627009686323 4325135 7 17967250884042503990 5104073 3 17059225734662588754 5283156 175 18040152902925927506 559249 180 18335419076487288383 5718773 13 17986385819121368975 59755656 215 18413672400471722319 7495541 125 18412263969395212992 8863177 126 18058727038869721330 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 21.1 1.51 1.11 12.62 0.3 0.18 9.42 -0.45 -2.71 -0.13 1.05 -0.14 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 883.983 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 230.8 Conformer RMSD 7 2010.07.01 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 6 5 7 17 3 18 2 4 16 15 12 14 8 11 9 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.08 11 0.11 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 -0.57 20 -0.15 21 0.28 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 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 0.03 5 0.09 6 -0.15 7 -0.15 8 -0.18 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 6 7 10 12 13 rings 6 5 15 16 18 19 20 rings 21 0 0 0 2 2 0 0 1 2