228864 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 8 8 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 2 3 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 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 22 22 22 18 21 4 7 8 14 5 9 23 6 13 24 10 11 25 12 18 26 10 27 28 12 29 30 31 32 16 17 33 34 35 15 36 37 38 39 40 16 41 42 20 19 43 44 22 21 45 46 21 47 48 49 50 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 8 14 1 1 4 3 9 5 23 2 1 5 4 6 13 24 1 1 6 5 11 10 25 2 1 7 3 18 12 26 2 1 11 6 17 16 33 2 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 -5.3503 5.7712 -2.1203 -1.2223 0.111 0.8805 -3.3578 -1.3843 -2.1533 0.0083 2.2242 -3.5113 0.9608 -2.4908 2.3338 3.0087 3.0703 -4.6025 3.8298 4.1564 4.6905 -4.8526 -0.9798 -0.0759 1.1054 -3.1543 -1.2638 -1.9645 -1.8205 -2.2246 -0.0932 0.5069 1.9932 -4.3031 -3.7555 0.4406 1.0923 -3.0627 -3.0983 -1.6135 2.2224 2.9296 2.4697 3.8033 3.151 4.4801 4.6854 -4.8624 -4.0897 -5.8299 -0.1358 -0.6703 -0.2368 0.9072 0.9958 -0.3564 -0.0083 -1.5622 2.1142 -1.574 -0.2872 1.5265 2.1931 -0.1142 2.2195 0.8871 -1.5696 -0.6901 -1.7764 0.7705 -0.5706 -2.062 0.7062 1.1448 -0.4612 -0.3513 -1.7347 -2.4068 2.8897 2.57 -1.6273 -2.4993 -0.073 1.9225 1.8374 3.1328 2.1494 0.793 -0.9684 -0.099 2.4251 3.0381 -2.453 -1.4877 -1.9408 -2.6526 1.6319 -2.027 -2.7587 -2.4159 0.513 -1.2227 0.136 -0.3845 0.3589 0.1665 -0.7602 -0.1057 -0.3883 0.551 0.9407 -0.8127 -0.1099 1.6374 0.5684 0.3818 0.9492 -0.2833 -0.3496 -0.3032 -0.6453 -0.8375 -1.4417 1.4297 -0.906 -1.7841 -1.1831 0.2817 -1.0855 0.6054 1.641 0.2409 1.9943 -0.1684 -1.8355 0.1096 -1.1992 1.8563 1.9583 2.2893 1.6399 0.1482 1.1836 1.765 -1.1926 -0.253 -0.6951 -1.9298 -0.4879 -0.4965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00037E0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.563 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967252009265647345 10498660 4 17677041356975289092 10967382 1 18336258050086005153 11089746 13 12468636153174610934 11615757 297 18272652354759848401 12011746 2 18260830397179675607 12236239 1 17775570862025549505 12403259 226 18411408514714894605 12403259 415 18334287665499569437 12553582 1 18339912758259725414 12916754 54 18272650186139006233 13140716 1 17903347448751578696 13167823 11 18201716310159350895 13224815 77 18040997327861405752 13288520 33 18272655631730152853 13533116 47 17916866953500542569 13862211 1 18408877447337047034 13944108 23 16097665188218244573 15196674 1 18408599236514219784 15536298 74 18341043111831525720 15848702 151 17988932136624246279 16752209 62 18337947888084113896 16945 1 18263358243231850648 17349148 13 17561084726184807367 1813 80 17702962361217833516 18186145 218 18343013393745116737 19591789 44 18409442570707365851 19784866 240 17917720101377136884 19862831 5 18410011009834589880 200 152 17918274263816960025 20028762 73 18059285565223710351 20645477 70 18341328976744847788 20871999 31 18261396620093270716 21267235 1 18410580586532184746 221357 26 18410853252552089981 221490 88 18337110171576198699 2215653 11 18411692176119642037 22182313 1 18190718951487130444 22393880 68 18335692819499590589 23522609 53 18194996043308865173 23559900 14 18340197591679653352 2871803 45 18261386775727599952 296302 2 12251903693872303400 3004659 81 18115027386643306602 3323516 105 18409162212443062752 335352 9 18266170643957769053 350125 39 18336548223031152405 4280585 95 17404022527185330798 465052 167 18202286943482340839 474 4 16515980258567502332 4990 188 18342176644274905614 5104073 3 18337382764819401113 59755656 215 18335979792683293191 7364860 26 18270958067998859104 9709674 26 18335979886676590883 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 10.68 2.28 1.06 0.38 0.46 0.15 -3.64 -2.89 0 -0.15 0.02 -0.13 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 11 0.14 15 0.14 16 -0.28 18 0.45 19 0.06 2 -0.57 20 -0.14 21 0.49 22 0.06 47 0.15 7 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 5 3 4 7 9 12 rings 6 11 16 17 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 11 13 15 16 rings 22 6 6 0 0 0 0 0 1 24