59906684 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 16 9 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 17 17 18 18 19 19 19 20 21 21 22 13 20 6 13 31 9 13 32 6 7 23 24 25 26 11 12 9 10 27 28 29 30 17 18 15 33 16 34 15 16 19 35 36 20 37 21 38 39 40 41 22 22 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 3.3132 -3.5611 2.0866 0.7268 3.8043 3.3096 2.7957 -1.0228 -0.5196 -2.3338 1.8615 2.7997 2.003 0.935 0.9312 1.8694 -2.3416 -3.5378 -0.059 -3.5534 -4.7495 -4.7574 4.0666 4.735 3.0805 4.0893 -1.1312 -0.2764 -1.2478 -0.4263 1.232 0.6548 1.8562 3.5214 0.208 1.8814 -1.4104 -3.5443 0.3288 -0.2967 -0.9819 -5.687 -5.7007 3.6795 -1.8801 1.641 3.2479 -0.0404 0.9814 -1.1271 1.601 2.6309 0.9729 -0.964 -2.2959 2.7996 -3.1387 -1.9698 -3.3017 -0.1863 1.5511 -4.2147 -0.7673 0.9701 -0.1892 0.4558 -0.4939 0.4841 1.7211 2.0687 0.8151 3.4471 2.2051 1.1631 4.0939 -0.0635 -2.4335 -1.8312 -4.2066 -0.6444 2.4551 -5.1983 -4.2623 -4.0268 1.4204 -0.6418 -0.4884 1.51 0.8441 -0.1902 0.2431 1.2639 -0.038 -0.7892 0.2194 -0.3845 -1.0609 0.7233 0.092 -0.5611 -1.3225 0.4616 0.3913 -0.7869 -0.8409 0.7649 -0.4134 0.3624 -0.6996 0.6069 2.2137 1.4688 -1.7769 -0.9281 0.3018 1.2235 1.1017 -0.7473 -1.6689 1.5241 -2.1218 1.0633 0.7136 -1.39 -0.5548 -1.909 -0.2832 -0.7262 0.6534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03921A7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.2978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.413 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18194406589095968671 10871710 139 17112700843514457236 1100329 8 18339918342239644580 12553582 1 18051427170698068969 13122387 1 17186156470734649263 13402501 40 18336544919625970643 13533116 47 18343302587648788737 1361 2 18340753915226413879 138480 1 18266458715714128156 14251705 54 18266457607575454068 14251757 17 18189607242785099985 14251757 5 16398332148770057526 14866123 147 17905888437888533820 15338160 23 16904643514335870488 15635459 17 18337390439967747051 17138139 8 17125611214853942095 19930381 70 18267298725723847887 20621476 13 18337948991922155935 20645477 70 18334849550264320813 21197605 99 18050855712979690523 21315764 371 16629090279201585343 23559900 14 18263641775460855829 3052486 1 17470740265349694108 484985 159 14717287777760240530 5048184 11 18124877012644864252 5309563 4 18339922623847194029 653340 110 17189806282757020152 81228 2 17550395033563657481 9709674 26 17907295447272891623 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.36 8.16 5.36 1.13 8.43 1.14 0.04 -1.81 1.5 -4.69 -0.9 -0.03 0.36 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.925 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 37 52 85 88 124 17 27 110 55 4 90 134 91 11 141 51 127 135 46 84 114 107 30 105 79 32 139 24 140 133 87 10 63 38 76 68 60 82 120 80 108 81 59 40 93 54 53 111 122 65 45 42 121 26 142 70 86 83 130 22 128 5 31 102 66 58 126 23 50 137 98 69 106 129 35 28 89 71 94 103 20 67 9 75 34 39 41 92 131 118 72 77 25 125 3 13 56 16 109 14 101 43 61 113 2 73 6 123 116 44 119 21 15 115 132 99 64 48 112 33 74 78 7 18 57 104 96 19 136 138 8 95 97 117 47 29 49 12 62 36 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.38 10 -0.14 11 -0.15 12 -0.15 13 0.5 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.19 20 0.19 21 -0.15 22 -0.15 3 -0.73 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 42 0.15 43 0.15 5 0.14 6 0.3 7 -0.14 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 donor 1 4 donor 6 10 17 18 20 21 22 rings 6 7 11 12 14 15 16 rings 22 0 0 0 0 0 0 0 1 3