14536621 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 16 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 26 27 27 29 29 29 30 31 31 31 15 16 28 6 7 8 11 13 14 24 28 62 9 32 33 10 34 35 11 36 37 10 38 39 40 41 12 42 43 44 45 15 17 16 18 22 23 20 46 27 47 21 26 29 48 25 28 24 49 50 25 51 30 52 53 54 55 31 56 57 30 58 59 60 61 63 64 65 66 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 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 4 8 12 42 3 1 19 21 26 29 48 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.9424 2.4904 0.6135 -1.9384 2.832 1.8682 -0.2405 0.0086 2.1012 0.715 -1.0464 -0.4464 -1.3664 -3.2886 -2.1739 -4.2865 0.0233 -3.6907 4.3918 0.586 4.7669 -1.6021 -5.6229 4.2733 -0.2273 4.8797 -5.0194 2.0233 4.8834 -5.9871 4.4223 1.7737 2.6948 -1.0779 -0.6399 -0.3664 0.9022 2.7348 2.5929 0.4682 0.6768 -1.6187 0.2296 -1.1971 0.1352 0.6653 -3.0001 3.295 5.8591 4.3703 -2.2241 -6.3963 4.6727 4.6261 0.1858 4.523 5.9755 -5.2936 4.4892 4.5512 5.9771 2.4189 -7.0213 4.7171 4.8739 3.3332 1.8835 3.8171 -2.6006 -0.1565 1.5242 -2.5245 -3.4946 -1.2929 -3.9677 -4.6043 -1.3075 -1.2351 1.0335 -0.302 2.0445 0.5767 1.2785 -1.3021 0.2724 2.4565 1.5414 3.226 0.4324 1.5674 3.43 -1.0459 -1.438 2.6664 0.4082 -0.572 -2.3151 -1.8884 -2.1512 -3.8971 -3.0024 -0.9158 -0.762 -4.4881 -4.0265 -4.9978 -5.4373 -2.2368 -0.3949 -1.1612 -2.1432 0.7492 -2.0288 0.2268 1.6472 2.4203 4.0016 1.1032 0.7317 2.4873 4.3521 -1.1079 -1.0434 -2.225 -0.3911 1.3565 0.3784 0.6059 -0.6753 -3.1948 -2.4094 -2.331 -0.9955 -0.5981 -0.9025 0.2242 -0.6465 -1.6502 -1.684 -0.6976 -2.0719 -2.0975 0.4156 1.8179 -0.2927 0.6318 -0.8504 0.1659 -0.2423 1.544 1.6894 -0.7408 0.8949 -1.3551 0.579 -0.55 -1.3009 1.0563 1.9551 -0.6646 3.1352 1.4695 1.7619 -2.5398 -1.04 -1.1063 -2.5801 -1.6582 -0.4042 -1.344 -3.0481 -3.0888 -1.3857 0.3174 1.983 2.6086 2.0149 0.4475 1.9581 1.7336 0.8873 1.4195 -1.7974 0.21 -1.1314 -1.0303 -1.7004 0.0238 1.005 2.6516 3.7699 3.5718 3.1845 -0.7555 1.7832 1.1805 2.7535 1.8707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DDCFAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.7356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17391045081103286624 12422481 6 18410853248394142947 12839892 36 18269844279794191991 131258 38 17240472625000244970 13140716 1 17107919050498434149 14395042 24 17981871258120657031 14840074 17 18411978100308002590 150020 26 18125424334024705242 15064986 96 18198332971558557922 15403338 16 17458892808184662306 15420108 30 17909552001778955628 15775530 1 18048318847205940013 15968369 26 18119524345591829604 16728300 4 17895737552465583299 19319366 153 17388828762563403476 1979834 28 18343027678780021386 20028762 73 18056769947422994351 21033648 29 17986646265347147184 22182313 1 18266179435655330823 23559900 14 18048609122391175247 238918 7 18340757144693355510 3493558 16 17413038590676668497 4017518 198 17914639343475334894 5265222 85 18050308125897473340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621 11.16 5.26 2.37 2.55 2.18 0.84 -0.44 9.03 -3.32 -4.78 -1.63 1.7 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 17 84 46 50 147 137 21 185 60 88 68 148 31 125 132 65 15 105 164 119 108 126 12 153 161 136 156 157 11 78 58 103 135 86 20 159 96 89 53 43 127 145 107 75 19 63 67 118 104 106 130 169 57 152 144 44 47 180 6 166 117 72 33 151 28 59 98 141 52 113 34 94 79 51 149 123 158 155 8 140 116 111 14 71 16 101 142 181 154 99 56 35 66 55 146 150 162 70 163 102 129 128 184 121 18 25 80 29 139 26 120 138 83 64 143 54 134 97 172 170 90 133 49 131 39 122 100 23 48 74 73 9 175 173 115 82 85 62 69 183 40 22 110 7 36 177 124 61 95 76 42 5 167 182 109 178 41 4 91 176 37 179 38 81 160 13 93 32 112 165 87 2 77 24 45 3 92 114 174 10 30 171 168 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 2 -0.57 20 0.09 22 -0.15 23 -0.15 24 0.3 25 -0.15 27 -0.15 28 0.54 3 -0.81 30 -0.15 4 -0.57 46 0.15 47 0.15 5 -0.73 51 0.15 52 0.15 55 0.15 58 0.15 6 0.27 62 0.37 63 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 22 25 rings 6 14 16 18 23 27 30 rings 31 2 0 2 0 0 0 0 1 2