50919376 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 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 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 35 35 36 36 36 18 58 17 18 24 35 25 36 11 17 47 14 15 19 14 16 10 11 37 38 12 13 39 18 40 41 42 43 44 45 46 21 20 23 17 19 48 22 26 24 25 27 29 28 49 31 32 30 50 28 51 52 33 53 33 54 34 55 34 56 57 59 60 61 62 63 64 65 1 1 2 2 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 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 6 9 18 40 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 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 -5.2238 -2.4916 -6.9764 0.0121 2.279 -3.469 1.1028 -0.8556 -5.2967 -5.0098 -4.8357 -5.448 -5.7041 0.4489 2.4804 -1.0457 -2.3947 -5.7937 0.1548 3.1604 1.1253 4.5598 3.1702 0.8819 2.0205 2.4824 5.2379 4.5462 5.2398 3.174 1.5335 2.6721 4.55 2.4283 -0.1661 1.4507 -4.7969 -6.3706 -3.929 -4.8739 -5.1925 -4.9503 -6.5294 -5.2167 -5.648 -6.7632 -3.2886 0.3967 2.6545 1.4178 6.3133 5.082 6.3154 2.6395 1.398 3.3717 5.0881 -5.8694 2.9366 -0.8889 0.7601 -0.6029 1.7783 0.4032 1.5508 1.5049 -2.272 0.117 3.3625 0.3634 -0.4519 -0.3261 0.5484 -1.7977 -1.3465 -0.8757 -2.3557 -0.0038 0.7056 -0.4878 -0.6358 -1.1974 0.2774 -1.1968 -1.5972 1.8293 -1.7029 0.5032 3.124 1.6176 -2.6042 -0.6961 0.3993 -2.8124 -3.6994 4.2071 2.7006 -3.8034 3.9954 4.7211 -0.1141 -2.767 -2.0012 -1.202 -1.4595 -2.0074 -3.3182 -2.5247 0.8111 0.2599 -0.035 0.4199 -2.1008 1.3579 -2.5673 -0.757 1.169 -2.9141 -4.4674 5.2404 2.5437 -4.6554 2.2182 4.8378 4.7243 5.1542 5.3222 -1.124 -0.158 0.5244 -1.0183 -1.7155 -1.3569 -1.0247 1.9753 -0.6611 -0.7696 -0.1936 0.3174 1.7675 -0.8215 2.8263 2.025 -0.1554 -0.9165 -0.8609 -1.1289 -1.075 -1.2282 -0.3883 0.457 -0.5717 -1.6155 -0.0016 1.5057 0.318 -1.2779 -1.7959 -0.0434 0.8359 0.5886 2.0959 0.6556 1.6375 -1.418 3.0327 0.1814 0.2115 1.8885 -1.7517 3.8325 2.6685 2.7879 1.4853 3.0875 1.7485 -0.171 -1.7721 -2.0471 0.5252 -1.4316 -2.3437 -0.1718 1.3877 0.2894 2.9125 1.0609 -1.2093 2.0978 -2.2409 -1.8109 -0.6132 3.2943 2.7189 3.9162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308F7D000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.059 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18261965059342145266 12166972 35 18060410327490641557 12788726 201 18195253222114096350 13009979 54 18123184598948532598 133893 2 17412703489239115116 13583140 156 18335987549547561183 14068700 675 17917420978997446625 14950920 106 18198929044452818899 15439362 3 17910107251162418436 19319366 153 18335706078897700630 20642791 105 17904750090960499110 22223350 30 17909816649095029808 23559900 14 18040716983226024271 244849 19 18188773967436704963 24941158 1 18046371852504321115 3411729 13 17344890005863333738 376196 1 16911427475134902320 4058900 60 17909263929748393584 4073 2 17313395521445932351 42626532 9 18041288699107671433 5081480 168 18270699652379664341 513532 50 18188197797109794443 57527293 21 16556462005029219830 5895379 119 14475867180467665315 6086070 43 18201707437015237599 79837 15 17116915817155403896 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 696.57 13.45 5.25 2.37 21.85 4.57 -1.51 -10.28 0.25 -5.71 -1.22 1.17 0.25 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1516.667 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 59 12 64 32 8 62 48 58 19 5 49 3 56 65 35 43 41 26 23 37 46 53 29 38 44 69 31 60 30 55 7 39 67 22 36 2 70 52 25 54 42 16 66 11 15 51 40 18 6 10 71 68 27 57 63 17 34 9 50 33 61 4 21 14 24 45 13 20 47 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.65 11 0.36 14 0.13 15 -0.02 16 0.14 17 0.72 18 0.66 19 -0.3 2 -0.57 21 0.05 23 -0.15 24 0.08 25 0.08 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 0.28 36 0.28 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 59 0.15 6 -0.73 7 0.33 8 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 3 18 anion 3 10 12 13 hydrophobe 3 7 8 14 cation 5 7 8 14 16 19 rings 6 15 20 22 23 27 28 rings 6 20 22 26 29 30 33 rings 6 21 24 25 31 32 34 rings 36 1 1 0 0 0 0 0 1 2