17758987 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 28 29 29 30 30 31 31 32 33 33 34 35 35 36 36 38 38 38 39 39 39 13 16 27 38 37 39 8 12 40 14 16 41 10 15 9 11 10 13 16 19 20 17 21 18 15 22 23 26 28 29 30 24 42 25 43 31 44 33 45 34 46 27 47 27 48 32 49 52 53 54 35 50 36 51 32 55 56 34 57 58 37 59 37 60 61 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 5 11 9 10 13 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -1.9295 1.111 -6.2444 -1.5907 0.017 3.1046 1.7436 -0.7622 -0.3323 1.1017 -2.2059 1.0606 -1.2653 3.7978 3.107 1.7662 2.1239 -1.35 -3.0222 -2.7467 1.0319 5.1556 3.8001 -4.3793 -4.1038 3.1583 -4.9201 2.1797 -1.6627 -1.1176 2.0664 3.1296 5.8349 5.1582 -1.7427 -1.1978 -1.5103 -7.0211 -1.3435 -0.3557 3.6087 -2.6138 -2.1298 0.2201 5.6896 3.2858 -4.9557 -4.5198 3.9938 -1.8428 -0.8906 1.3886 2.0665 3.1374 2.0445 3.935 6.891 5.688 -1.986 -1.0098 -7.0491 -6.6837 -8.0491 -1.4488 -2.0878 -0.3184 0.3981 0.2083 -2.5102 6.2318 -2.1377 0.712 0.4443 -1.2093 -0.0817 0.263 -1.5519 -2.8998 0.8231 0.9072 0.7706 0.3903 -3.3085 2.2474 -1.0999 -2.3262 -3.2522 1.2321 0.9655 -1.4219 -2.6482 -4.0696 -2.1961 -2.946 3.2249 2.6089 -4.0132 -4.422 1.4236 1.2907 4.5639 3.9479 4.9254 -2.0154 6.531 -2.4875 0.8116 -0.4954 -2.6841 -2.9522 1.3373 0.8641 -1.038 -3.2504 -4.3971 2.9616 1.8694 -3.4639 -1.8656 -3.2258 -4.2874 -5.0145 1.6763 1.4397 5.3212 4.1585 -0.9204 -2.4305 -2.3599 7.6143 6.064 6.2758 2.0688 2.7776 -0.2611 -0.4149 -0.8604 1.733 -0.7066 -0.2201 0.3926 0.4059 -0.2309 -0.3325 1.1295 0.5348 -0.6703 1.7613 -1.1374 0.7232 -1.2677 0.7956 1.0169 0.5566 -1.8693 -1.278 0.7855 -0.5931 -0.2513 -2.5858 1.6679 -0.6038 1.5612 0.7562 -0.6452 -1.857 1.2856 -0.9862 -0.0415 -1.3509 -1.7879 -1.7382 2.6091 -2.0742 1.6151 1.6721 1.497 -2.822 -2.1128 1.5886 -1.2062 2.7068 -1.3667 -3.1376 -2.7218 -3.0381 2.6119 1.1802 -0.638 -2.7934 2.0259 -2.0335 -1.3606 -2.3067 -1.1979 -1.9066 -2.4418 -2.0772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010EFB0B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.0441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18198087908950495435 10190206 1 18336845160069094156 102385 1 18194964041580674686 10675989 125 18339082721407017548 11421498 54 18409443712989214811 11578080 2 18114739330922157015 12058002 1 17460059385916727350 12788726 201 18334286591451517736 133893 2 18261952926023078666 13617811 41 18339079418798518076 13911987 19 18045236074209600886 140371 6 18268439112787534387 14725015 67 18270394010112641576 14955137 171 18051700129034518571 15198563 99 18410860979478701645 15219462 58 17983824892719221008 15439362 3 17762613998356780260 15664445 248 18339082721512317525 20600515 1 17910656989247057896 22311459 1 18265894851597700831 23558518 356 18192426360069515219 266924 87 18411419492592871782 283562 15 18411425033269644592 3178227 256 18050297156877903555 3388396 114 18338248132025730054 340366 18 17689720757773839752 4066623 53 18123725601549766189 469060 322 18339095885576719185 57527306 92 17970052551724277276 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.18 10.19 8.4 2.04 4.17 10.54 -0.11 -5.99 3.94 4.26 1.6 -0.77 0.2 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1690.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 43 94 32 56 92 71 69 88 22 51 83 4 99 17 63 41 81 31 78 14 103 66 89 45 84 111 38 101 115 82 100 96 20 119 80 15 112 7 97 61 73 49 27 52 37 68 72 30 53 16 75 77 76 26 6 59 28 12 11 42 107 23 70 25 114 29 50 47 108 85 8 18 117 104 110 65 121 79 44 60 36 120 125 91 87 98 55 57 93 123 116 62 67 5 109 48 9 86 21 118 13 34 10 90 24 39 106 33 74 122 113 105 3 46 35 40 102 124 64 95 2 54 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 0.44 11 0.03 12 0.1 13 0.47 14 0.12 15 0.18 16 0.63 17 -0.14 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.36 40 0.4 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 -0.63 8 0.07 9 0.03 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 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 11 19 20 24 25 27 rings 6 12 17 21 26 31 32 rings 6 14 15 22 23 33 34 rings 6 18 29 30 35 36 37 rings 6 6 7 10 14 15 16 rings 39 0 0 0 1 1 0 0 1 8