2303 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 9 9 9 8 8 8 8 7 7 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 6 -1 9 1 1 2 3 4 4 5 6 7 8 8 8 9 10 10 10 10 11 11 12 13 13 14 15 16 16 17 17 19 19 19 20 20 20 21 21 23 23 24 25 25 25 22 22 22 18 25 18 9 9 14 15 27 12 11 12 13 26 14 18 15 16 17 19 20 21 22 23 28 29 30 31 32 33 34 24 35 24 36 37 38 39 40 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 11 12 13 26 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 3.7532 1.9364 1.906 -0.7547 -0.0125 -0.626 -0.0237 -3.1331 -0.5796 -0.3837 -1.2371 -1.2217 0.743 -2.5347 -2.516 2.0663 0.4383 -0.5883 -3.4358 -3.3964 3.0968 2.4099 1.4687 2.798 -0.1734 -0.0447 -4.1068 -0.587 -3.8153 -4.2904 -2.9311 -2.8792 -4.2489 -3.7812 4.139 1.2364 3.6001 0.9097 -0.6277 -0.3733 0.1953 -0.7801 1.3321 2.9285 2.9038 -2.5607 -3.2915 -0.3152 -2.482 -0.1087 1.0896 -1.3645 -0.3224 0.9365 -1.4566 -0.2099 -0.636 2.4103 2.0395 -2.6741 -0.4133 0.1255 -0.8394 -0.7281 4.221 0.134 -0.3876 -0.729 1.8023 2.1553 3.0077 -3.5588 -2.4813 -2.9237 -0.3316 -1.0844 -0.8866 4.1761 4.9499 4.5274 -1.3732 -2.0452 -1.5288 -1.1238 1.0689 -2.2472 -0.2587 0.4452 -1.0126 -0.2819 0.1598 -0.4074 0.6869 0.5184 -0.049 0.274 2.0075 0.1169 1.0062 -0.1259 1.1918 -1.1401 2.9253 2.5174 -1.3244 -1.2938 0.718 2.3539 2.006 0.331 1.069 -0.507 -0.7861 0.8689 0.8958 3.9575 3.2323 -1.1751 -0.6464 -2.3546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008FF00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17771084699543804057 11578080 2 16411280491461048987 11582403 64 10829667381571895367 12423570 1 13769080279868274347 12654903 92 18128548247625925551 12716301 132 18202276996290701379 13140716 1 18412824685802051985 133893 2 17183585202853359807 13583140 156 17240780479692512409 13965767 371 18191588549310281224 14181834 199 17622129762357028005 14787075 74 17244745403972784785 14817 1 14830277054057552568 14955137 171 18051451489283350145 15852999 172 17329959444737156393 1601671 61 18339931429073489361 16752209 62 18341603850351777063 16945 1 18188768319137842297 18981168 100 17474672745721902929 20600515 1 18057020592712659545 20691752 17 18121229675631432355 22112679 90 18334006203085513665 229495 10 16950557766463184255 23419403 2 15901430297226519481 23557571 272 18129944593645249640 23559900 14 17916878911443745398 23598288 3 17896868864163048505 2748010 2 18131352981903980479 3380486 77 17834633388154234479 34934 24 18260551134006081949 350125 39 17475529278349224809 35225 105 17622957453873067314 3524813 1 17632587062413777566 5845 1 8997733344547463730 77492 1 18040431088084452586 81228 2 17984108665097246563 90316 7 18189601779259502785 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 459.23 4.73 3.89 2.22 0.28 2.36 0.37 -0.86 1.14 -2.83 -1.7 1.84 -0.47 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 988.517 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 1 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.34 10 0.42 11 -0.12 12 0.07 13 -0.14 14 -0.04 15 -0.04 16 -0.14 17 -0.15 18 0.71 19 0.14 2 -0.34 20 0.14 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 0.28 27 0.4 28 0.15 3 -0.34 35 0.15 36 0.15 37 0.15 4 -0.43 5 -0.57 6 -0.52 7 -0.52 8 -0.6 9 0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 1 8 donor 6 13 16 17 21 23 24 rings 6 8 10 11 12 14 15 rings 25 1 0 1 0 0 0 0 1 2