16194533 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 35 35 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 22 23 14 20 7 10 14 15 18 37 8 11 25 9 26 27 10 12 13 28 29 30 15 31 16 32 17 16 33 34 35 36 19 38 20 21 22 23 39 24 24 40 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 7 5 8 11 25 3 1 18 6 38 19 20 21 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 -6.7062 -5.9568 5.6124 -3.6274 4.5976 -0.9247 4.6291 3.2002 2.4074 3.2411 5.0234 1.0268 2.701 5.68 0.4774 1.3088 7.0386 -1.8833 -3.2078 -4.0839 -3.819 -5.56 -5.1526 -6.0222 5.3436 3.1345 2.8591 6.0319 4.9998 4.3424 0.4412 3.3117 0.8785 7.0567 7.3285 7.7789 -1.2302 -1.5065 -3.1912 -7.0942 2.4286 -3.1303 -2.0247 2.3481 0.0658 -0.7789 1.5562 2.032 0.7811 -0.337 2.0171 0.6582 -1.6097 -0.7962 -0.6173 -1.7426 -0.1406 0.169 -0.0002 1.2141 -1.3071 0.9598 -1.4501 -0.2956 1.962 2.3283 2.8565 1.6934 3.11 1.6158 1.5639 -2.5006 -2.7373 0.6678 0.2275 -0.884 -1.7405 1.179 -2.1891 -0.4753 0.1868 -0.2921 0.2885 0.2098 0.1005 -0.034 0.0107 0.3482 0.1402 0.0482 -1.3972 0.1198 -0.0624 0.2169 -0.0051 -0.0937 0.2828 0.0386 0.0099 0.1062 -0.1103 0.0694 -0.1368 -0.0448 0.7337 1.4011 -0.2845 -1.6638 -1.4637 -2.156 0.2141 -0.1412 -0.1881 1.0161 -0.7026 0.5964 -0.1255 0.1293 -0.1807 -0.071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F71BE500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.756 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18124030398695512623 10595046 47 18409166644939021995 11315181 36 18260829319823379231 11524674 6 16271650087557879927 11719270 70 18131347475729851774 12107183 9 17761772867138329787 12166972 35 18335986457882192740 12236239 1 18409448106919957151 13167372 99 18411138008910357376 13631057 29 18342453794779263931 13785724 45 17907013972528880610 14251764 18 18259982700228191032 14341114 176 18335424581986599833 14528608 73 18410857702106495212 14933364 13 18410294709298398257 15183329 4 18341337721161151220 15196674 1 18411136952385137353 1577012 14 18335142015888015524 15778101 99 18413109438424196169 17844677 252 18412269471237418841 18681886 176 18271518780099953786 21130935 74 18413103953297870034 21236236 1 18412262861715494275 21267235 1 18412549833327301162 21315763 129 18411418423024721661 21315763 28 18410854374108318247 21709351 56 18410004446839627981 23081809 10 18260548956488863295 23402539 116 18409726275130611015 23522609 53 18192459482842120757 23536379 177 18410855455859607498 23559900 14 18343293739709716699 3004659 81 18408605851607666664 335352 9 18410294710232140118 34797466 226 17417541326883846797 350125 39 18410009914686683076 3545911 37 18411699859884770873 4073 2 18114186370993957771 4214541 1 18411981347814779801 4325135 7 18412543232658698335 439807 62 18340487872151717211 5104073 3 18410572890356953579 59755656 520 17167583778617558963 67856867 119 18409167748614021229 7495541 125 17632573911339552739 9996256 80 18411136960943540423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.09 19.97 2.84 0.72 1.43 0.24 -0.12 -0.81 -0.1 3.55 -0.17 -0.38 -0.16 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 64 63 37 68 23 38 60 69 22 24 27 32 54 74 4 71 18 14 51 66 75 62 70 73 7 1 17 57 30 61 52 72 43 2 76 19 53 15 26 29 39 8 58 49 41 50 20 33 28 6 12 9 36 31 48 25 56 42 10 40 65 16 13 46 21 44 59 55 47 67 11 45 35 5 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 0.12 12 -0.15 13 -0.15 14 0.57 15 0.1 16 -0.15 17 0.06 18 -0.05 19 0.01 2 -0.11 20 0.54 21 -0.15 22 0.12 23 0.11 24 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.48 6 -0.6 7 0.3 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 5 7 8 9 10 rings 6 19 20 21 22 23 24 rings 6 9 10 12 13 15 16 rings 24 1 0 1 1 1 0 0 1 3