34903266 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 17 16 7 7 7 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 2 2 3 3 4 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 14 7 8 6 8 21 22 7 10 11 9 13 21 14 23 15 24 13 16 17 25 15 26 18 27 19 28 20 29 20 30 22 1 1 1 1 2 3 3 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 8 21 13 25 12 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 28 29 30 7.0477 2.1624 2.0024 -1.2964 -7.8065 3.3528 3.6407 1.2904 -0.1212 4.4253 4.9604 -2.4386 -0.9717 5.7415 6.0033 -3.1327 -3.1365 -4.5246 -4.5284 -5.2226 -0.7993 -6.6483 4.2164 5.1722 -0.571 7.0276 -2.6025 -2.6095 -5.0515 -5.0584 2.0181 -1.8077 0.7666 -2.7441 0.2474 0.448 -0.9201 -0.3362 -0.4023 1.3663 -1.4001 0.5938 0.6888 0.8954 -0.4703 0.5642 0.5335 0.4744 0.4436 0.4139 -1.6954 0.322 2.4329 -2.4649 1.6995 -0.8362 0.6111 0.5562 0.4524 0.3975 0.0031 -0.0071 0.0084 -0.0044 -0.0078 0.0032 -0.0053 0.0036 0.0067 0.0059 -0.0112 0.0049 0.0086 0 -0.0085 -1.2048 1.2111 -1.2081 1.2077 -0.0018 0.0006 -0.0052 0.0125 -0.0178 0.0099 -0.0131 -2.153 2.162 -2.159 2.1562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021494E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821727269570565760 10299344 5 17846497032802259983 10411042 1 17978510829191379470 10595046 47 18131632261814415825 106641 1 18260833735070780737 11315181 36 18273498984047426785 12236239 1 17918275320969777985 12403259 415 18114740438859747005 12516196 113 18335138687235736933 12730499 353 18333733490290856370 12916748 109 18411419475507902636 13533116 47 18060417972342933642 13583140 156 17385725798318955961 14170010 4 18333450954462517996 15183329 4 16200436870503465380 15849732 13 18040436598458778991 18006028 8 8574713498934548943 18335252 98 18340210786341568979 19489759 90 16081089260307336101 20157964 124 18410293601718886890 20281389 69 18187361034876162516 20645477 56 18260824929992308420 21033648 144 18270105933460090652 21033648 29 18187629302401560020 21033650 10 16629150722461075392 21150785 3 15339120165426314112 21236236 1 18340204202246563423 21267235 1 18340208484428677622 21521721 280 18411985758556393115 220451 1 16917065551195975231 22224240 67 18260548922915309843 23198884 109 16917072165366495836 23402539 116 18060135414496290253 23536379 177 16272210760513442902 23559900 14 18200868591210946632 29717793 49 17489875921565494708 300161 21 18410852196812820952 335352 9 18412549795869932150 34797466 226 14549015507536694616 3545911 37 18409449198342745228 4073 2 18114467854850798794 4325135 7 18131632274873527645 4340502 62 17022903428084174594 5104073 3 18336541729383207242 542803 24 17560801022162261408 5758199 1 18342461435119252251 59682541 35 18040721406942079865 59755656 520 18411412926078889663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.53 18.66 1.8 0.88 4.92 0.84 0 -7.43 -0.04 -2.3 -0.01 1.02 -0.14 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 -0.15 11 -0.15 12 0.03 13 -0.18 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.07 21 0.49 22 0.48 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.56 5 -0.56 6 0.23 7 0.04 8 0.33 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 6 7 8 rings 6 12 16 17 18 19 20 rings 6 6 7 10 11 14 15 rings 22 0 0 0 1 1 0 0 1 1