565341 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 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 17 17 19 19 20 12 13 16 20 18 36 18 8 9 12 10 11 13 10 21 22 11 23 24 25 26 27 28 14 16 15 29 30 18 31 32 17 19 33 20 34 35 2 2 1 1 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 1 2 1 1 2 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 2.9264 -3.8263 -3.0969 6.7749 4.972 0.9481 -1.7398 0.2165 0.1036 -0.89 -1.0068 2.3352 -3.1437 3.1351 4.6157 -3.7846 -5.0063 5.4434 -5.0812 -3.8955 -0.2117 0.8736 0.6988 -0.3253 -0.4476 -1.4698 -1.6863 -0.5884 2.8558 2.9021 4.8513 4.9182 -5.7551 -5.8971 -3.4878 7.3033 -2.0382 -1.9441 1.2023 0.8891 2.2442 -0.8394 -0.9496 0.4096 -1.9782 0.1814 -2.1963 -0.9783 -0.9362 0.2625 -0.0597 0.3338 0.8415 1.1459 2.1185 2.2912 0.7283 1.2084 -2.8904 -1.7461 -0.0924 1.0903 -2.9814 -2.5124 0.627 1.0359 -0.8561 -0.3835 0.3615 2.8248 3.089 1.6823 -0.6094 0.6016 -0.6892 0.2472 0.5259 -0.3991 0.4848 -0.1401 -0.7723 0.8863 0.2516 -0.3887 0.4099 -0.0819 -0.1104 0.0892 0.4399 0.261 -0.1655 -0.8409 -1.0979 0.2066 -0.8785 -1.7546 1.8527 1.0592 -0.0955 1.2145 0.9133 -0.8225 0.6053 -1.1129 1.0536 -0.1158 -1.4443 0.4795 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008A05D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.1393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186809075654303217 10014705 185 18412545422458912419 10411042 1 17760651764922167659 10763959 59 18410581695594116100 11128504 68 14692567745521797008 11595378 159 16950832627143441988 117890 112 18408322172832893048 12403259 118 18261953072041027396 12403259 415 18339936934446258711 12596602 18 15647345168270110948 12633257 1 15864077593486350134 12670546 56 17676760994426665315 12769317 202 18201714051106747664 12969540 114 17418368108325307222 13402501 40 18411134727597963396 13740256 8 8934999278632631030 14123255 352 18411418401491661517 14123256 34 8358255981985222760 15061688 2 18411419479644867719 15188451 53 15502954025067607089 15196674 1 18411420591951772006 15501527 16 18410576184238198697 17780758 139 12324237248454720733 17980427 23 17968382337368220613 193927 3 10953736673556461354 19489759 90 18040996275657663386 19784866 170 18407760344045154166 19784866 34 18339080376713381611 20281389 69 18261111850655396760 20645477 56 18334860502446171689 20645477 70 17702670938574827702 21054139 6 12103850055921519684 21279426 13 18341900649908703238 21304253 335 18335428932456324284 21315763 129 18336827601836767896 21452121 103 18409165481382887874 22950370 63 9079110085472748758 23227448 37 18270116945539459508 23402539 116 18334572460100390837 23402655 69 17918273125645364830 23559900 14 18197781007772978222 2838139 119 18412536609381505316 2916195 48 18335420141064431241 293599 30 18412545405431939520 34934 24 18411416207169866986 3545911 37 18410860940707015012 4371632 12 15479546616033272736 441001 317 18408039619740113953 465052 167 7925615735329085648 5104073 3 18261398801857939371 5283173 99 18409729526078372024 5969126 39 18196930183721416135 59755656 215 18340774754692363046 9981440 41 18187089446909166051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 13.58 2.5 0.82 12.65 0.1 0.02 -9.74 -1.07 -0.99 0.22 -0.24 0 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 93 41 84 134 70 61 39 56 119 32 35 128 12 53 122 77 92 59 113 63 97 51 115 129 96 24 73 55 58 62 135 13 91 7 21 89 130 88 111 37 20 5 117 18 44 78 23 9 22 124 25 3 112 132 108 123 57 107 102 14 64 94 2 42 87 86 125 48 30 50 79 65 114 68 133 80 16 40 98 29 127 83 33 126 38 81 103 52 10 69 110 90 101 74 121 11 82 99 26 47 131 100 71 27 31 76 6 49 120 75 85 54 17 72 118 46 36 109 19 104 66 105 8 116 43 34 106 67 15 28 45 95 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.71 14 0.06 15 0.06 16 0.05 17 -0.15 18 0.66 19 -0.15 2 -0.57 20 -0.01 3 -0.28 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.65 5 -0.57 6 -0.66 7 -0.66 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 18 anion 5 3 16 17 19 20 rings 6 6 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 1