72674951 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 68 9 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 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 30 30 31 31 32 32 32 33 33 34 34 36 36 36 35 20 56 21 22 28 36 10 15 21 16 17 22 14 19 48 10 11 12 13 37 38 14 18 16 39 40 17 41 42 15 20 43 44 45 46 47 19 23 24 49 50 27 25 26 51 28 52 29 53 54 28 55 30 31 32 57 58 33 59 34 60 61 62 63 35 64 35 65 66 67 68 1 1 1 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 15 6 14 20 43 3 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 68 -7.1317 -3.6373 -1.6643 5.5321 1.7854 -1.4884 3.271 -1.2186 0.9471 -0.1591 0.3668 2.1778 1.3695 -0.9931 -2.0804 2.9058 2.147 0.9819 -0.034 -2.7197 -2.118 4.6026 2.2967 0.2029 4.8944 2.5487 -3.432 1.5158 6.3789 -3.5218 -4.5921 6.7265 -4.7713 -5.8418 -5.9314 0.6839 0.1153 -0.2738 1.8788 2.9033 2.0098 0.4933 -2.8425 3.7955 2.2789 1.5089 2.4754 -2.1255 -1.978 -3.2772 3.1221 -0.6455 4.3274 4.5819 3.5655 -4.0365 6.9514 6.719 -2.6239 -4.534 6.2092 7.8035 6.4416 -4.8415 -6.7451 1.0795 0.2295 -0.0487 -1.5128 1.6943 -3.3068 -2.2552 6.1885 -1.0301 -2.1109 2.6152 -0.3241 -1.1806 1.0572 -0.2485 -0.9887 1.3046 0.3335 -1.5859 -2.2937 2.2757 3.2312 0.6285 -2.1637 -2.4182 2.669 4.5513 -2.9811 3.9853 -1.9925 4.9128 -3.2635 -1.712 -2.1109 -3.8938 -1.5496 -1.9483 -1.6677 7.0916 -2.238 -0.8577 0.1102 0.4794 -0.2951 -1.1722 0.4163 -1.4525 -2.3347 -3.0814 -2.6461 3.0614 0.9057 -0.2392 1.9649 5.2217 -3.9095 -2.2572 4.2765 1.8616 -2.3341 -3.939 -1.617 -2.3309 -4.8499 -4.0774 -3.2347 -1.331 -2.0406 8.0593 7.2487 6.7783 -1.9992 2.1531 0.3997 1.1147 -1.114 0.9266 0.5992 0.3197 0.835 1.5498 0.5534 1.7797 -0.5052 0.6297 0.9549 1.915 -0.3246 0.1096 -0.0074 2.3116 0.3984 0.3201 -0.2251 -0.4098 -1.048 -0.6305 -0.2298 -0.7163 -1.2003 -1.5933 0.5356 -2.5416 -2.1912 -0.0622 -1.4257 -1.1817 1.5906 2.5931 2.7728 1.4039 -1.0671 -1.1397 0.1733 2.539 2.4111 0.0899 -1.3039 0.3024 3.069 2.679 -0.1846 -0.4693 -1.1781 -1.8085 -0.8827 3.0237 -1.0899 -0.4051 -2.1985 1.5984 -2.6699 -2.6076 -3.3678 -3.2526 0.5335 -1.5074 -0.1975 -1.9332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EE8700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.4043 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17176019468091463397 10675989 125 18048598415296740189 10815517 723 18127412255300441513 11093857 51 17910106151412524312 11135926 11 18122066674315456177 11297010 23 18048581918173739821 11297750 10 18127105534595558218 11331351 85 18060423473916121219 11386260 185 18265592417142987751 11477941 20 18266475230622939774 11578080 2 16733542861585178907 11763715 3 18264783081863918934 12788726 201 17826528660549390962 13009979 54 18131077017322494195 13540713 5 18129963259683979153 13690498 29 18128261078272342422 13757389 114 17907870504575706828 13782708 43 17774156770141264758 140371 6 18266452285947548691 14068700 675 18202272598460617291 14114206 34 17750523883749170642 14114211 80 17117485368864586312 14508225 48 18411136909419815566 14556957 393 18117302297459618086 15021287 119 18339656563998778387 15198563 99 18266742385677441390 15324884 4 17556546905001925306 15439362 3 18119237618043934973 15444296 8 18269276751073201476 15968369 26 17974858577547931300 2132832 1 18343581854473810585 21365058 113 18410576192976138695 21583282 1 18129376185020478030 21796203 349 17759574006849124313 21927370 108 18337117773779739010 23559900 14 18268983353452392971 23576562 1 18335703815444569861 24180151 248 18342738516872062868 24771750 20 17685221964262281636 255183 451 18342179985369702023 3103668 31 18119521038519693829 3388396 114 18191897637665245844 376196 1 17393593005937568416 4394409 98 17539428917659832020 4461854 278 17765727828303835609 46194498 28 18046601642525449951 5080951 261 17556554575392210798 513202 73 18057605361174895726 6700243 42 17626699040978113990 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 695.17 12.47 8.43 2 1.08 19.15 0.12 -22.26 7.76 -8.92 5.13 0.43 -1.03 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1509.232 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 90 52 17 49 20 44 66 79 25 98 100 93 81 92 76 85 13 38 22 59 70 94 97 102 7 4 18 46 84 105 88 3 10 15 72 5 37 62 95 8 16 14 39 36 91 30 57 101 61 89 96 31 99 48 40 50 65 68 75 41 67 19 53 73 33 32 63 2 56 42 27 69 58 55 54 28 77 23 82 87 80 34 86 51 21 104 24 64 74 9 43 83 78 29 11 45 71 12 35 26 103 6 60 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 0.57 23 -0.15 24 -0.15 25 0.06 26 -0.15 27 0.09 28 0.08 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 0.19 36 0.28 4 -0.57 48 0.27 5 -0.36 51 0.15 52 0.15 55 0.15 56 0.4 59 0.15 6 -0.66 60 0.15 64 0.15 65 0.15 7 -0.66 8 0.03 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 23 24 26 28 rings 6 27 30 31 33 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 36 1 0 1 0 0 0 0 1 1