70557978 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 8 8 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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 8 37 8 4 6 8 20 5 21 22 7 23 24 9 10 11 25 14 26 15 27 12 30 13 28 29 17 31 32 16 33 16 34 35 18 36 19 38 39 40 41 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 4 6 8 20 3 1 7 5 25 11 12 30 3 1 17 13 36 18 19 38 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 0.615 -1.635 -0.7212 -0.6267 0.8158 -1.9784 1.8318 -0.662 -1.9601 -3.1517 2.9659 3.9259 4.1412 -3.1151 -4.3068 -4.2885 2.884 2.3435 2.9223 0.1195 -1.2418 -0.9908 1.1509 0.8038 1.5968 -1.054 -3.21 3.5854 4.8896 3.2243 4.6232 4.8638 -3.1011 -5.2221 -5.1882 2.4001 0.6485 1.4428 3.2893 2.1414 3.7246 -0.8473 -0.9539 -0.7086 -2.0728 -2.5993 0.0374 -1.7051 -0.8557 1.4277 -0.668 -1.2285 -0.3364 1.011 2.1129 0.017 1.4075 1.8282 2.2263 1.9076 -0.0721 -2.8264 -1.9904 -2.852 -3.5472 -1.4325 1.9904 -1.7476 -0.1656 -0.8548 -1.496 0.8454 1.5894 3.1956 -0.5314 1.9409 2.1182 -0.9323 2.8333 0.8801 2.0092 2.6076 -2.2087 -2.4791 -0.2274 0.4909 0.5569 0.1831 1.217 -1.7428 0.2933 0.45 0.6814 1.4202 0.7218 0.6705 0.8271 0.9375 0.623 -0.538 -1.8765 0.0738 -0.0171 1.5237 -0.4565 1.11 2.2446 0.086 0.3536 2.4495 1.4938 -0.3399 -0.2468 1.3117 0.7555 1.03 1.2298 1.552 -3.1853 -0.5143 -1.9473 -2.6382 -2.1275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434A11A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.4589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17459180782027231533 12035759 4 17701514394677240613 12173636 292 18268704090272783890 12633257 1 17458060469524662000 12788726 201 17108214806029530654 14251757 17 14692576554146468599 14251764 38 18043243544809334013 14787075 74 18189895512410726803 17859628 37 17905325130661763532 18219364 16 17677871527220000070 20775530 9 11099224081966817552 21041028 32 17543055789544078626 21475661 188 17897437290390124141 21524375 3 18273500087015420513 21756936 100 18196654210523523112 23227448 37 18413102875033783475 23526113 38 13686297980461706546 23557571 272 16630237138517053626 23558518 356 17625247998640068697 23559900 14 17842293471179907047 2637199 183 18261409870394517404 31174 14 17604142628041822498 474 4 18333168370898545674 49207404 50 18261968400399330427 5312544 6 17971478648185566553 539174 4 18187348957301194322 7097593 13 18264201422458124914 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.27 7.96 2.77 1.82 1.16 0.07 1.47 3.9 -3.58 -1.28 -0.2 -0.39 -0.13 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.353 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 58 101 11 60 33 100 96 10 93 104 97 50 72 110 9 56 80 52 77 49 23 81 61 66 109 27 4 86 14 53 87 112 36 41 59 85 73 64 88 107 90 44 15 22 40 99 30 35 17 106 39 68 1 65 18 31 71 5 95 24 111 57 83 105 75 54 78 51 62 91 28 12 8 74 6 29 13 84 89 103 20 63 46 38 42 67 92 7 2 82 32 76 19 102 34 43 26 25 98 55 37 108 70 94 48 21 45 79 47 16 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.65 10 -0.15 11 -0.29 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 -0.29 19 0.14 2 -0.57 25 0.15 26 0.15 27 0.15 3 0.2 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 5 0.14 6 -0.14 7 -0.29 8 0.66 9 -0.15 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 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 8 anion 4 11 12 13 17 hydrophobe 4 3 4 5 7 hydrophobe 6 6 9 10 14 15 16 rings 19 1 0 1 2 1 1 0 1 1