3870 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 16 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 17 21 12 34 13 41 16 17 23 46 23 24 11 16 29 22 24 45 12 13 17 14 26 15 27 16 18 28 19 20 30 31 32 33 35 36 37 38 39 40 22 42 43 23 44 25 47 48 49 1 1 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 17 3 1 12 2 11 14 26 3 1 13 3 11 15 27 3 1 14 12 16 18 28 3 1 22 10 21 23 44 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 -0.8133 1.5994 0.8959 5.0918 0.5324 -3.8637 -3.074 -5.0837 2.9621 -4.0376 1.8964 2.1901 1.9449 3.728 1.7613 4.052 0.5998 4.3097 3.0527 1.331 -2.0688 -3.4498 -3.4306 -4.8076 -5.3184 1.8285 2.8851 4.1604 2.907 0.9614 5.4042 3.9706 4.03 1.9268 3.946 3.1385 3.0703 2.0562 0.3523 1.2433 1.2028 -1.7227 -2.1388 -4.1162 -3.8641 -3.8494 -5.7591 -6.08 -4.4978 0.287 2.3625 -1.5308 1.3097 0.5735 -1.0106 -2.6697 1.3166 0.3412 0.7647 0.0887 1.1001 -1.358 1.2047 -2.3933 0.9952 0.3458 2.499 -2.5428 -3.7642 -0.2832 -0.4833 -1.5066 1.5605 2.7935 0.8086 -1.5722 0.3552 0.1447 -2.0892 2.4534 2.6797 3.3604 2.6533 -2.5056 -1.7909 -3.5052 -4.1552 -3.7163 -4.4887 -1.1785 -1.2328 0.439 -0.9019 1.0756 -1.6885 3.475 2.5104 3.3082 0.3174 0.7928 1.4204 -0.9536 -1.9376 2.0873 0.759 -1.8067 -0.9655 0.199 -0.0221 1.094 0.4669 1.0756 -0.6611 -0.3953 -0.7358 1.6153 -1.476 -0.1354 -0.849 -0.2198 0.9036 -0.6349 0.0613 2.0834 0.9908 1.6193 -1.9593 -1.3457 1.623 2.64 0.9995 -0.0753 -0.844 -2.2613 -2.0013 0.5864 0.3535 -0.9525 2.2722 -1.2729 -1.6702 -0.9853 1.1508 2.7962 -0.6717 0.793 0.5692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F1E00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.035 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18341321254357012197 11089746 13 18130776841715687549 12403259 415 18340492282703179096 12422481 6 18336528487825206994 12500047 106 18335419076012437271 12633257 1 17970040310666427827 13533116 47 18269835325108763055 13583140 156 18273216426179671311 14178342 30 17967248728385659491 14790565 3 18265337398796535516 15375358 24 18335133189972561823 1601671 61 18186239545821806820 17980427 23 17386566993497212492 20600515 1 16892832057796838578 20645477 56 18334296474973027849 20645477 70 18130505232510808839 20832881 197 17833548990711142271 21033648 29 18198613518284418648 21120745 212 17191241734311480670 21421861 104 17532642434796168896 22393880 68 18201999949483087407 23557571 272 18187091684549612123 23559900 14 18335708195751353846 268830 7 17561094566387412465 495365 180 18341321198290133751 5104073 3 18260827069017767875 57724786 102 17987809501478338601 59755656 215 18339360756631505620 633830 44 18130779114207041956 9709674 26 18410291407017362247 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.29 10.8 3.49 1.57 10.08 1.87 0.04 -7.31 -0.76 -1.3 0.48 0.16 -0.01 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 4 65 122 22 120 44 66 133 54 136 10 58 49 68 89 59 73 60 129 92 104 128 98 88 12 108 17 83 78 71 143 35 96 76 139 115 141 21 105 77 57 15 95 41 99 25 67 84 3 46 119 40 90 134 124 69 132 39 127 85 33 146 80 117 87 82 19 144 107 106 26 137 37 2 121 24 36 52 51 113 118 20 47 94 74 101 64 62 11 1 9 114 130 81 111 32 112 8 45 109 34 142 79 63 125 42 53 93 55 13 23 48 70 72 147 18 5 43 138 75 135 7 116 145 126 102 86 110 6 14 103 50 29 140 16 91 30 56 38 27 28 97 61 131 31 100 123 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.37 10 -0.73 11 0.36 12 0.28 13 0.28 14 0.06 16 0.57 17 0.65 2 -0.68 21 0.23 22 0.36 23 0.66 24 0.57 25 0.06 29 0.37 3 -0.68 34 0.4 4 -0.57 41 0.4 45 0.37 46 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 15 19 20 hydrophobe 3 6 7 23 anion 5 9 11 12 14 16 rings 25 5 0 5 0 0 0 0 1 6