59829550 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 17 16 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 19 19 21 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 29 20 15 17 12 13 27 28 29 52 10 11 14 14 20 16 20 23 26 45 12 30 31 13 32 33 34 35 36 37 15 16 18 18 19 38 21 22 24 39 25 40 24 25 41 42 27 43 44 46 47 29 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 6.4354 1.6054 5.41 -7.4866 -8.8232 4.6522 5.4134 3.8918 -4.9402 4.2187 5.8544 4.1596 5.7073 4.3878 3.0855 2.869 0.6861 1.48 -0.7533 5.1068 -1.3621 -1.5352 -3.5343 -2.7526 -2.9256 -5.6289 -7.1302 -8.8856 -9.2059 4.9643 3.2597 6.0151 6.7259 3.9535 3.3619 4.9199 6.644 1.0904 -0.7741 -1.0785 -3.185 -3.5236 -5.3509 -5.3795 -5.4682 -7.6482 -7.4348 -9.1974 -9.4136 -10.2767 -8.6421 -9.0402 -3.2728 0.3555 4.0443 0.4821 2.5794 1.3511 -0.8906 -2.7726 -0.7358 2.1303 1.8557 3.61 3.3497 -0.0211 -0.5055 -1.8815 -1.0848 -2.2049 -0.9955 -2.1998 -0.4054 -1.5 -0.8237 -0.3193 -1.414 -0.1438 -0.2361 0.4241 1.2251 1.9867 1.8239 1.3407 1.6753 4.2052 3.8124 3.5491 3.7524 -3.2153 -0.0143 -1.9611 0.1469 -1.81 0.9133 -0.6564 -1.1051 0.1955 -1.2845 -0.6172 0.8528 1.1894 0.8454 3.0643 -0.3584 0.0533 0.234 0.0119 -1.2701 -0.0344 -0.1858 -0.2152 0.295 1.1305 -0.7121 0.7677 -0.977 -0.0935 -0.0594 -0.1216 0.0198 -0.0749 0.0902 -0.2405 1.1979 -0.949 0.2267 1.2661 -0.8808 1.3999 1.1864 -0.2298 -1.4771 1.9236 1.5495 -1.6667 -0.0708 1.663 0.0428 -1.714 -1.3753 -0.1086 2.025 -1.8216 2.1462 -1.6976 1.4883 2.336 -0.4883 2.0507 1.0811 -0.3656 0.6299 -1.6976 -2.3349 -2.0845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0390ED2E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18340491191692568506 10162869 55 18202556276591922927 10165383 225 18189627197867614204 10411042 1 18123477077879524790 10554248 39 17989207019216554727 10835480 77 18410014368614891403 11135609 127 18271799168481729704 11211813 74 18335135376723176605 11386260 185 18272939297583608148 12236239 1 18202568384268416523 125118 31 18187085057563209277 12522641 24 17604419709161527610 12664476 115 18040432174937902276 12741549 16 17822571608928062366 13533116 47 18412831291677874962 13878862 14 18339630205320336572 13944108 23 18336267959473148556 14142895 15 18341050839443009783 14400156 413 18410288120808926116 14429380 56 18341608214111935149 15131766 46 18196084667025429436 15183329 4 17489596679513095401 15276724 80 18412829062743296613 15419008 91 17894907447942749045 15475509 35 16660630836097999498 15840311 113 18408606963840666437 16120349 18 18411980269561814591 16994733 274 18187640354079990825 18335252 114 18201725054786612004 20157964 124 18413113865749520914 21033648 29 17603580854819658927 21344244 78 18200586992102269066 21781055 127 15430316876025952112 21792934 111 18340477885555850944 23522609 53 17559983011602786841 23559900 14 17603596244405307954 23569943 247 11670691930593361861 249057 25 17703801275388316811 255183 451 17700711566748769350 27425 322 18341615944579341302 3472631 163 18059866115741100294 3534868 343 17631463267088259226 397830 11 18115321106239359227 4073 2 18188778373968344171 4169191 19 18342183267747875329 44317340 157 18410851070750895351 444735 82 18259990396467233733 44555599 121 18130236960638171209 4516262 110 18341615970965835628 4625314 4 18411419493189438503 474 4 18268994362017347218 504579 68 17775567567564107077 57527293 21 17241881185484564522 57634706 306 18335134332623981147 6898599 12 17843963878128920183 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 564.99 25.39 3.93 1.15 60.91 3.04 -0.05 13.74 6.07 -10.67 0.54 1.71 0.4 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1186.92 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 35 33 29 11 19 31 21 12 9 24 16 18 5 27 14 4 34 32 28 7 22 26 30 13 15 17 8 3 20 10 6 25 2 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.18 10 0.37 11 0.37 12 0.28 13 0.28 14 0.41 15 0.04 16 0.26 17 -0.01 18 -0.15 19 0.05 2 -0.08 20 0.8 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.37 27 0.28 28 0.28 29 0.28 3 -0.56 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 45 0.4 5 -0.68 52 0.4 6 -0.84 7 -0.62 8 -0.57 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 6 7 14 cation 3 7 8 20 cation 5 2 15 16 17 18 rings 6 19 21 22 23 24 25 rings 6 3 6 10 11 12 13 rings 6 7 8 14 15 16 20 rings 29 0 0 0 0 0 0 0 1 6