60193801 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 16 18 18 19 19 19 20 20 21 22 23 23 24 24 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 32 32 33 33 34 34 34 17 23 60 22 32 33 31 34 10 11 17 12 15 22 14 21 26 10 11 12 13 35 36 37 38 39 40 14 18 15 23 41 17 19 20 42 21 25 20 43 44 45 46 27 24 47 48 28 29 49 30 50 51 52 53 31 54 32 55 56 33 57 58 31 59 61 62 63 64 65 66 67 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 7 23 14 41 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -1.532 0.7034 3.7683 5.9052 -5.3308 -1.0073 2.048 -0.6915 -0.0877 0.0438 -1.0437 1.1977 -0.7156 0.0758 1.5172 -2.7428 -1.7021 -2.0014 -2.3399 -3.1501 -1.9603 3.3099 1.7239 4.1318 -3.2002 -0.2382 -3.0609 5.6186 3.8189 -4.3073 -4.2375 6.1778 4.5055 -5.1966 0.9876 -0.2309 -2.0366 -0.6287 0.9759 1.7308 2.0354 -3.5318 -1.3043 -2.8361 -4.192 -2.659 2.7018 1.6459 3.9387 -3.2833 -0.5006 0.8397 -0.7223 -2.9561 6.1586 5.8132 2.7403 4.1888 -5.2289 0.8486 5.8119 7.2669 4.3769 4.0702 -6.1585 -5.0023 -4.4493 4.1004 -1.7426 1.3201 -0.001 -3.02 2.6904 -0.176 -2.6123 0.9958 1.8442 2.0745 0.8804 -0.408 -1.5214 -1.57 4.37 3.7127 -0.8096 5.4855 5.7808 -2.2086 0.1748 -2.2053 -0.9293 -0.1577 -3.988 -2.9778 -0.6654 -1.1003 -0.9162 -2.3051 0.3706 -0.0466 -4.4391 2.3825 1.3555 1.7443 2.7302 0.6152 1.8371 -2.1654 3.7088 5.8028 5.5509 6.0454 6.3157 -1.9502 -3.2953 -1.8642 0.9241 -4.4319 -4.0339 -4.5302 -4.0545 -1.6076 -0.357 -1.0844 -2.0866 -0.4061 -2.16 1.3851 0.4107 -0.295 0.9471 -4.8456 -4.8517 -4.7557 -1.7838 3.2279 0.4918 -2.2105 -1.1778 -0.0451 0.9624 0.3086 0.71 -0.5784 1.2664 1.5505 0.4583 0.6079 0.9904 0.2114 -0.6322 0.0212 1.1307 -0.0974 -0.0544 0.4694 2.3644 -0.1293 -0.3345 0.3055 -0.4512 0.1076 -1.6156 -0.7332 -0.7878 -0.861 -2.4787 -1.2136 -0.7088 -1.5178 1.58 2.0393 2.5888 1.5771 0.2391 0.5575 1.1391 2.0912 0.0387 -0.9007 2.7859 2.3102 0.4029 -0.3074 1.2689 0.1432 -0.5102 -0.477 -0.0551 1.1414 -1.8073 -1.9241 -1.0029 4.094 -0.6795 -0.7507 -3.5371 -2.3216 -1.5433 -0.2176 -1.9492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.9478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18336827498467552468 10815517 723 18271541835927529921 10871710 139 18261403203983074268 11049842 53 17692516832717701530 11115154 58 18337104692163260847 11297750 10 18129652119225853608 11386260 185 17981864644561222015 11421498 54 18186236221306116659 12788726 201 18408880720154601419 13540713 5 18042955481341501162 13583140 156 15869701329290828113 140371 6 17763182844693495233 14068700 675 18335699498622246100 14114211 80 17837224679204953136 14294032 229 18267314144218909256 14790565 3 17836086667584891609 14955137 171 18192163792087357635 15081414 286 17979351190290282081 15198563 99 18412547621867725869 15347590 135 11098121221087146431 15448158 71 17461731584764363292 15475509 8 18271816773742930735 16090146 7 17095514111626873106 16988056 13 17906151191071289549 18681886 176 18124863806153653283 21033650 10 18191331333141723542 21285901 2 18059862800322279726 21304303 94 17480865216778709060 23559900 14 17835791273051717303 244849 19 17488437742760159688 24771750 20 16893424153156212013 25147074 1 17970056747864913754 255183 451 17983575492737833351 283562 15 18408316692190710722 3388396 114 17901976323872630516 3552219 110 15292459189592456402 4066623 53 18264194993023952028 4353968 344 18196393605363032908 5252454 2 17972319517210494204 6058803 2 18043799901766007026 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 655.41 10.63 7.1 1.9 11.33 8.63 0.36 -4.27 -6.82 -14.83 -0.46 1.88 -0.5 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1427.802 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 16 7 28 26 6 13 27 17 11 20 2 18 31 29 21 4 30 5 9 22 32 10 12 14 23 15 25 3 24 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 -0.1 17 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.57 23 0.28 24 0.06 25 -0.15 26 0.26 27 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 54 0.15 59 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 14 18 21 rings 6 18 21 25 27 30 31 rings 6 4 24 28 29 32 33 rings 6 7 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1