69951018 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 67 68 69 70 71 72 73 74 75 76 8 8 8 8 7 7 7 7 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 35 35 36 36 37 38 38 38 39 39 39 20 21 22 33 38 34 39 12 18 19 16 17 22 15 23 24 22 25 61 24 26 24 27 27 66 67 13 14 15 16 42 43 17 40 41 44 45 48 49 46 47 21 50 53 20 51 52 56 57 54 55 58 59 60 29 30 28 31 28 32 35 62 36 63 33 64 34 65 34 37 68 37 69 70 71 72 73 74 75 76 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 4.6302 1.8617 -6.2558 -6.6545 3.3085 2.8359 0.236 3.0911 -1.902 -1.0576 -2.3678 2.2453 1.4671 2.869 1.3064 2.2984 3.6722 4.1085 2.7506 3.8769 5.2031 2.5533 0.4062 -0.9661 2.5656 -3.055 -2.2241 -3.2696 1.3805 3.2333 -4.0788 -4.4791 -5.2845 -5.4851 0.8632 2.716 1.531 -7.2016 -6.7283 2.0732 3.442 1.0138 0.65 1.8092 0.8656 4.0539 4.5428 3.1444 1.6769 4.6364 2.0863 2.2321 3.5293 5.9173 5.7647 3.4616 4.5471 1.3854 -0.3421 0.283 3.9491 0.7994 4.1576 -3.9389 -4.6604 -3.2751 -1.5618 -0.0631 3.2357 1.1273 -7.9125 -6.6992 -7.7516 -6.5841 -5.9801 -7.7223 -5.1494 2.4319 1.1485 -0.3128 -2.6287 0.8249 -1.6503 3.1169 -0.7227 -2.3018 -2.9533 -1.7286 -1.2165 -0.5314 -2.5076 -0.2721 0.3834 -3.0918 -3.7797 -4.7107 -4.0382 2.1591 -0.8632 -1.5544 4.4005 -0.6277 -2.1831 -1.3606 4.8219 5.2424 0.2066 -1.2534 0.3187 -0.412 6.0852 6.5058 6.9271 0.5865 0.6908 0.1247 -0.7945 -1.9912 -0.5651 -2.8544 -3.4063 1.2137 -0.1358 -0.7968 0.111 -2.2821 -4.4004 -3.4986 -3.6555 -3.528 -4.4314 -5.5991 -4.2232 -1.0205 -1.1655 0.208 2.897 4.2075 4.9264 0.787 -1.8067 -3.3496 -3.5097 6.4118 7.1613 7.9102 1.3682 0.2282 -0.2324 1.6856 0.5069 0.6475 -0.1086 -2.2788 1.0332 -1.2959 -0.0765 -0.9325 1.7231 -0.4354 1.5014 -0.111 -1.9537 0.3654 -0.868 1.1198 1.2964 -1.7414 0.1932 1.0658 -0.8 -1.2398 0.5814 -1.294 2.9498 1.0008 -0.1447 0.8162 -0.7726 -0.3625 -0.7477 0.7446 1.2582 -1.0707 0.5596 -0.6062 -0.4614 1.031 0.428 1.9409 -2.3073 1.4827 2.0123 -1.489 -0.5437 2.204 0.8605 0.7864 -0.2234 -2.1998 -2.557 1.5738 -0.1942 -1.7187 1.8021 -0.0767 1.4353 -1.727 -1.9585 3.4139 3.6916 2.7562 0.0572 -1.4234 1.2215 2.169 -1.9881 -2.1639 -2.2149 -0.9252 1.7237 0.6522 2.2223 2.845 1.4667 -1.8741 -3.0848 -2.7608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B5E2A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 171.7871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18411419509836590456 10675989 125 18339080509794915593 10937287 8 17906735061398783724 11059845 2 17473529731093839288 11331351 85 18122626050418198254 11386260 185 18267003017336048535 12166972 35 18270399382700127395 13590594 115 18192716635534305778 13835254 42 18050004394758534018 14747282 540 17337885820194842321 15021287 119 18267875973729114051 15082195 135 18339629162097185103 15400415 2 17834112327212568633 16708801 149 17472693010881264517 16988056 13 18408878525706173724 16992779 147 18267325268743343273 18393751 57 17399526013799583939 21033648 29 16443353048919083167 21133410 230 8130363578150136591 23522609 53 17702402796389537075 3103668 31 17618791258265430472 376196 1 17972030615918071034 44317340 157 18408606998511835563 508180 173 17898000240633416589 5951187 136 18128839579837891581 59521099 67 18339912728311440725 6371380 46 18049729822116443836 6677587 24 16750079542347992142 6695519 79 17617687760913961827 9981440 41 17687182406147367058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 744.26 13.4 9.96 2.02 28.8 18.2 -0.19 -3.08 0.77 -21.24 0.17 1.52 -0.34 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1602.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 145 117 148 97 122 130 44 52 89 36 105 115 27 16 95 18 90 119 101 79 88 111 75 144 93 25 134 99 13 80 84 37 108 104 143 138 151 91 81 28 69 141 58 142 45 24 114 139 100 1 121 147 118 86 49 140 133 126 92 150 21 128 113 29 68 77 102 135 123 94 83 63 116 85 146 127 38 112 137 17 152 10 98 32 53 31 120 136 61 30 65 132 124 62 131 129 33 96 2 70 67 110 82 57 64 71 54 76 40 103 46 56 35 87 34 23 106 149 15 11 66 50 107 9 55 51 74 78 19 48 41 72 125 14 7 42 20 153 59 60 47 39 22 73 26 43 5 109 6 12 4 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.56 10 -0.62 11 -0.9 12 0.27 15 0.37 16 0.3 17 0.3 18 0.27 19 0.27 2 -0.57 20 0.28 21 0.28 22 0.69 23 0.37 24 0.72 25 0.12 26 0.31 27 0.41 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 5 -0.81 6 -0.66 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.4 67 0.4 68 0.15 69 0.15 7 -0.84 70 0.15 8 -0.55 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 4 7 9 10 24 cation 6 1 5 18 19 20 21 rings 6 25 29 30 35 36 37 rings 6 26 28 31 32 33 34 rings 6 6 12 13 14 16 17 rings 6 9 10 24 26 27 28 rings 39 0 0 0 0 0 0 0 1 6