69822861 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 15 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 5 6 7 17 13 16 14 27 15 28 30 31 20 10 16 18 19 18 19 20 32 33 14 17 21 15 22 16 23 24 25 26 29 20 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 14 17 21 1 1 14 3 15 13 22 2 1 15 4 16 14 23 2 1 16 2 9 15 24 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 2.3538 1.1696 3.0137 0.6637 2.4951 3.8022 1.184 -3.1401 -1.1048 -1.555 -3.3908 -5.0783 2.3841 2.4068 0.9299 0.3523 2.3578 -2.2543 -2.9145 -3.6753 3.2198 2.9588 0.5238 0.3878 1.4565 3.2279 3.9479 1.1557 -2.2857 2.4914 4.0471 -5.6514 -5.5617 2.3453 -0.4067 -2.7173 -3.4187 3.4288 2.3501 2.5154 2.3269 -1.1522 0.0546 -1.0702 1.1695 -0.418 -1.7514 -2.0484 -1.5355 0.7814 -1.7955 0.0951 1.2467 -0.3234 -1.7461 -1.4774 -2.2834 0.7702 0.7596 -2.4676 -3.6853 -2.8276 4.3838 3.0996 1.9678 0.3214 0.0955 0.9199 0.2573 -0.9909 -1.0879 0.8001 1.0027 -0.6504 0.4418 0.0665 0.4402 -0.2479 0.1366 -0.5997 -0.7678 0.5473 -0.8009 0.6568 0.0679 -0.2871 0.8382 -1.5439 -1.6118 1.3484 -1.4236 -1.4658 0.3613 -1.786 0.9818 -0.864 1.3835 -0.4999 0.0303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429698D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.9475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 78.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408606963487413507 10871710 139 16968306392243688196 11221954 11 18261679271769876737 116883 192 17548984351682075414 11715629 250 18339082704210992603 12788726 201 17541103061283217274 13134695 92 18265045826256409214 14250199 8 18340487755902308701 14648413 74 18409170991198161811 17041 50 18267310824145788310 17134986 127 18339648961494940948 18186145 218 18129400330719843528 20233049 118 17971477295096976974 20681677 76 18408605876998097571 21524375 3 18124599944700056378 22289505 5 18049154467547605941 23402539 116 17908131084372855654 23419403 2 17970885797176272126 23557571 272 17823714121193905555 23558518 356 18190172575881232146 23559900 14 18340200791762572251 238 59 18269533074900709237 2748010 2 18338247066604645682 3060560 45 18130509634963284454 345986 75 16738310060604544394 3524813 1 17982454003102890521 495365 180 18201143404318763057 5939293 188 18336261237215229390 7364860 26 18412826858722791144 81228 2 17621891885398394226 9709674 26 18408888438696421035 9862522 239 18194380411486479720 9981440 41 18119525694195261832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.43 7.15 4 0.94 6.83 0.67 0.03 4.15 0.29 -3.18 0.65 -0.35 0.07 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.695 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 35 32 25 11 41 43 18 22 20 42 29 27 4 36 34 7 13 15 26 3 21 16 40 23 31 6 24 39 37 17 10 33 30 8 12 19 9 2 14 5 38 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 1.24 10 -0.71 11 -0.57 12 -0.8 13 0.28 14 0.28 15 0.28 16 0.54 18 0.04 19 0.43 2 -0.56 20 0.72 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.5 31 0.5 32 0.37 33 0.37 4 -0.68 5 -0.77 6 -0.77 7 -0.7 8 -0.57 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 11 19 cation 3 9 11 18 cation 4 1 5 6 7 anion 5 2 13 14 15 16 rings 5 9 10 11 18 19 rings 20 4 4 0 0 0 0 0 1 2