67137693 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 8 7 7 7 6 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 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 10 5 7 9 6 7 16 20 6 8 10 11 15 16 13 24 12 14 25 17 18 14 26 27 19 28 29 21 30 22 31 20 32 33 23 34 23 35 36 2 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 32 33 34 35 36 -1.3464 1.8608 -0.0657 2.8035 1.0183 -0.1549 1.1539 1.3694 3.1749 -1.3503 1.8359 -2.6753 3.8108 3.1076 0.66 2.4234 -3.799 -2.7782 1.021 2.0905 -5.026 -4.0051 -5.129 3.6546 1.3216 4.8312 3.6427 -0.1737 3.0131 -3.7478 -1.9262 0.4828 2.412 -5.9012 -4.0852 -6.084 -1.0147 1.0473 1.9064 -3.2765 -0.0139 0.5396 2.1977 -1.3966 1.0579 -0.1629 3.4421 0.0642 2.2338 3.4596 -2.1728 -1.9903 -0.656 0.994 -3.5 -3.9997 -0.4464 1.2037 0.4836 0.1218 4.3625 2.2967 4.3962 -1.7593 -1.4459 -1.3867 1.5652 -4.1235 -5.0288 -1.0072 1.9255 0.6464 -1.91 0.0345 -0.7094 -0.4467 -0.1758 -0.6314 -0.3051 0.0581 0.4939 -0.9942 -0.1648 -0.3159 0.6225 0.2789 0.9679 -0.6176 -0.7208 0.7186 1.1712 0.4456 -0.0912 1.3483 0.9433 0.749 -0.4177 0.9802 0.3924 1.5298 -1.3497 -1.5233 1.0726 1.8759 0.5678 -0.406 2.156 1.4341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0400709D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18267015245060642173 10382601 240 18412546500458721988 10411042 1 18050283665742132606 10906281 52 18198067074660474708 11036077 3 18337392755219162356 11370993 70 18191588755747623825 114674 6 18187087221883900515 11578080 2 17751074708820369220 12035758 1 18335695062353422642 12107183 9 17910403784278015225 12160290 23 17257621930895889076 12553582 1 18050000000368959415 12643181 29 18193279822872166452 12788726 201 17327193052170658162 13009979 54 17630894802554942803 13140716 1 18265610060341326048 13533116 47 18335712616048343267 13583140 156 18335703802574887861 138480 1 18265894653274493418 13965767 371 17699880361353337017 14178342 30 18270103751136389667 14739800 52 17346585383456949921 14787075 74 18117009792843515862 14790565 3 18264776639213300596 14844126 61 17109018033433620963 15664445 248 17985846842994697854 15927050 60 18195527215579472126 17138139 8 17338123731439095031 17492 89 18411985737509220483 1813 80 17984711004180078046 18915476 22 18189874514167319653 19784866 9 18343020033880971305 20028762 73 18270673307097905950 20101258 96 17762895468663711162 20157964 124 18409441493540967445 20511986 3 17988347248801166877 20715895 44 17697327218571951849 20739085 24 18260829332265942620 21041028 32 18122341268701563974 21197605 99 17974295627426575771 21344244 78 18200298919522859937 21421861 104 18338235964256929177 21524375 3 18128538356490556405 21731228 192 18119806060875386464 2255824 54 18411986844798211143 23559900 14 18337668616805369283 266924 1 17986937734691325175 298252 57 17202209709840941108 3091708 16 9329206065726324602 3421961 26 18336830771322113995 352729 6 17617092955234902430 394222 165 18273218629060141931 4340502 62 18262801903829079835 4409770 3 17256525743187866578 458136 41 18335428997118132212 474 4 18339640165075247657 58807428 26 18267853047019504008 59755656 520 18121213440476270548 633830 44 18200034082801365972 7097593 13 18341051818204825809 7364860 26 18412545396620491462 79837 15 18050001396264407818 81228 2 16969385563212116672 8272917 22 18410576197444931877 9981440 41 18194960979326840345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 7.98 4.68 1.15 10.57 2.51 -0.06 -2.9 1.8 -7.22 0.92 0.63 0.26 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 6 8 9 11 5 7 10 12 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.57 11 -0.11 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.16 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 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.2 6 0.14 7 0.14 8 0.05 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 acceptor 3 2 3 7 cation 5 2 3 5 6 7 rings 6 12 17 18 21 22 23 rings 6 2 7 9 11 13 14 rings 6 4 8 15 16 19 20 rings 23 0 0 0 0 0 0 0 1 1