262405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 13 13 15 15 16 16 17 12 10 11 14 10 14 20 11 14 21 9 10 11 9 12 13 18 15 16 19 17 22 17 23 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 1.6818 -2.1312 0.1352 -4.4614 -3.2799 -2.1626 -0.8769 1.6237 0.3015 -2.1248 -0.8873 2.3372 2.1371 -3.3781 3.5871 3.3869 4.1119 0.3491 1.5855 -4.1579 -2.2167 4.1676 3.7957 5.085 -1.2834 -2.4605 1.6158 1.3551 -0.5423 1.4673 -0.4841 -0.4548 -1.0886 -1.2741 0.9516 -0.4608 0.1569 0.7995 0.1558 0.7736 0.773 -2.1382 0.1658 -1.0442 2.4474 0.1663 1.2543 1.2533 -2.437 0.7303 -0.2737 -0.3735 0.1783 -0.3165 0.2509 0.3362 0.4564 0.4156 -0.1326 -0.8544 1.4727 -0.1838 -0.9105 1.4165 0.225 0.7388 2.4096 0.2793 -0.5803 -1.8296 2.3005 0.1814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004010500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.6826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846781797370790160 107287 299 17775289365436897694 11132069 177 18334573546727317969 11471102 20 17132397211726428992 11543360 7 16773499032729501677 11640471 11 16806187543266358222 12119455 92 17774994709432330826 12236239 1 17095524006925488768 13214271 11 18341324604167265116 13538477 17 17748827423080198914 13764800 53 18335425655543671497 15219456 202 18131072636455916438 15375358 24 18343300362053525165 15669948 3 18187641444305383995 15775835 57 17603307046428019868 16945 1 18334011696527981169 18175812 5 18201719587176972238 18186145 218 18268715996043285149 200 152 16128656327530831778 20279233 1 18202283606334722010 20510252 161 18340769243727472545 20645476 183 16950862357054452731 20645477 70 17274827917633812518 22802520 49 18057058929580343230 232386 152 17968379047365359082 23402539 116 18410004460188681766 23557571 272 18340219577606594679 23559900 14 18410016507746202358 2748010 2 18341909484055349639 3060560 45 17132109139706514124 3472631 163 18187649123664867493 474 4 14475806767890339554 495365 180 17346021291094727706 5939293 188 18336261349069911556 633830 44 18056476145863906301 7364860 26 18193269694241802682 77492 1 17022901289485716850 8272917 22 16199605592573630807 88987 49 18260556635869568895 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.22 7.09 1.76 1.47 2.14 0.67 -0.03 -2.14 -0.76 -0.2 -0.34 -0.21 0.49 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 698.024 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.62 11 0.62 12 0.11 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5