71777 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 17 17 9 9 9 9 9 9 9 9 8 8 8 7 7 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 2 3 4 5 6 7 8 9 10 11 11 12 13 14 14 14 15 15 15 16 16 16 18 18 19 19 21 22 22 24 26 26 26 28 29 30 30 31 31 32 21 23 16 17 17 20 20 20 28 29 17 18 25 27 19 25 36 25 27 37 17 20 33 21 22 23 24 24 23 34 35 27 28 29 30 31 32 38 32 39 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 16 3 17 20 33 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 2.7526 0.2143 7.0154 4.313 5.3041 8.3562 6.5651 7.4539 -4.8974 -7.1184 4.2212 -1.9837 -4.7476 -1.3033 -3.5404 6.3079 5.0102 2.8634 0.1059 7.1822 2.059 2.2811 0.8942 0.6721 -2.2319 -5.9761 -4.7314 -6.0081 -7.1376 -7.2016 -8.3312 -8.3631 6.0961 2.9074 0.1155 -1.6733 -3.6142 -7.2261 -9.2355 -9.2924 -2.7235 2.8484 0.729 0.8832 1.7844 -0.961 -1.2976 0.6931 1.8764 -2.1199 -0.1952 -1.8632 -2.086 0.311 -0.1694 -0.0923 0.6109 -0.0844 0.2 -0.4121 -1.1799 1.154 1.2968 -1.0371 -0.692 -0.1407 -0.8795 1.2299 -0.8028 1.9382 -0.0945 1.2759 -1.0109 2.0061 -1.9273 1.2357 0.8088 3.0051 -0.6103 1.8274 -0.291 0.9245 -1.6496 -1.5967 0.1475 -0.0088 1.1826 1.0938 -0.7601 0.5272 0.4076 -0.3519 -0.5644 0.2203 -0.0226 -0.8227 -0.4668 0.3578 0.2721 0.3688 0.0446 0.628 0.5847 0.0014 -0.077 -0.1202 -0.2656 -0.3779 0.2772 -0.2384 0.4167 0.159 -1.3795 0.8813 -0.2471 0.4255 0.2418 -0.439 0.7259 0.2676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001186100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186802462005794051 10050765 1 18052821347489948200 100830 39 18410291381564329401 10299344 5 18040434391056630387 10319688 140 16701190659814961134 106641 1 8718823168288471358 11135926 11 18338786858422130719 11719270 70 18342454820954843662 12664476 115 18409727362406475541 12838862 33 18129928031644642506 14251752 14 18409729555931789093 14251764 18 18261109673618498683 14251764 46 18410856559639828562 14294032 229 18192437372598602092 14933364 13 18410013230701706679 15183329 4 18273500057003260625 15198563 99 16773529771315250273 15419008 47 17561075895854081673 15439362 3 18051692449844782528 15840311 113 17530971314634911980 15849732 13 17489587874471500917 16087824 20 18270683053207401913 16989713 51 17916299623641316487 18335252 98 18335989714421899619 18608769 82 18409729582471622219 19611394 137 17896615062609919363 19841028 212 18261388881233182538 21267235 1 18342460352217878785 21315763 28 18333731342622143773 21365058 27 15791731901943216273 21792934 111 18201992236397284616 21792961 116 18338229371386885085 22224240 67 10953458543858419536 23559900 14 18059285586951091657 24771293 8 17843100744653952528 249057 3 17988922297460663527 3092352 35 17458346351391246530 335352 9 18342736334548589869 335507 130 18409453622396982919 4073 2 18113623425815701107 4098825 35 18040432157446692149 4325135 7 18187365415436667613 4339292 15 17774432915574959279 5283156 175 18409730638959769530 5758199 1 17385443228542407179 59682541 35 11530489938792003989 59755656 520 17313100878257572955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.52 27.16 2.27 0.92 8.02 0.02 0.14 1.19 0.57 1.2 -0.14 -1.13 0.18 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 130 168 98 24 112 52 41 51 71 17 58 137 118 68 100 113 142 117 102 67 105 99 107 37 129 49 94 153 34 62 69 61 10 82 26 79 160 174 148 165 116 75 73 127 162 45 145 135 20 12 163 169 23 78 81 97 154 48 106 111 170 151 19 64 173 175 76 53 50 167 21 27 146 90 42 47 88 144 134 87 124 72 95 110 157 172 103 35 40 122 43 164 92 171 14 86 176 36 22 133 93 84 138 57 13 83 6 28 89 18 70 30 139 46 65 15 149 104 63 29 38 31 25 114 159 126 39 56 166 77 16 3 141 150 147 115 11 128 121 33 156 101 158 7 44 74 80 161 136 2 96 32 8 9 155 152 5 123 4 125 131 119 108 140 59 91 109 143 120 132 60 55 66 54 85 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.18 10 -0.19 11 -0.36 12 -0.57 13 -0.57 14 -0.55 15 -0.49 16 0.34 17 0.96 18 0.08 19 0.12 2 -0.18 20 1.02 21 0.18 22 -0.15 23 0.18 24 -0.15 25 0.69 26 0.09 27 0.54 28 0.19 29 0.19 3 -0.34 30 -0.15 31 -0.15 32 -0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 6 18 19 21 22 23 24 rings 6 26 28 29 30 31 32 rings 32 1 0 1 0 0 0 0 1 5