2151807 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 17 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 12 12 13 13 14 14 15 15 16 16 16 18 19 19 20 21 21 21 17 9 11 7 9 11 7 12 24 10 20 22 23 9 10 13 11 14 15 19 25 17 26 18 27 17 18 21 28 20 29 30 31 32 33 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 -5.4299 1.724 1.7165 1.3095 -0.9361 4.3595 -0.0631 3.3522 2.0372 3.3456 2.034 -2.3188 4.4882 -3.1152 -2.9629 -5.1268 -4.507 -4.3548 5.5875 5.4751 -6.6147 -0.2244 -0.2179 -0.5141 4.5371 -2.6321 -2.4003 -4.8206 6.5165 6.3181 -7.0609 -7.0268 -6.9278 0.1779 2.3199 -2.3109 -0.0032 0.0556 -1.4387 -0.0261 0.7191 1.1554 -0.6561 -1.1373 0.0206 1.4134 0.105 -0.1005 -0.0506 0.0697 -0.1357 0.6555 -0.742 -0.0909 -0.9617 0.83 0.1458 2.4947 0.199 -0.1682 -0.2293 1.139 -1.3504 0.8321 -0.9491 -0.1888 -2.4683 0.6306 0.3868 0.6539 -0.0258 -0.4422 1.1184 0.009 0.4687 -0.0623 0.3472 0.0583 -0.3327 -1.0989 1.3036 0.2301 -1.0137 1.3887 -0.7392 -0.7766 0.3643 1.6649 1.7841 -0.9429 -0.2917 -2.0701 2.231 2.3663 -1.023 -1.0901 -0.0205 -0.1768 1.4097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0020D57F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.9783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18186799180065451449 10498660 4 16733256864050279157 10693767 8 18058735689720359398 11315181 36 15123792898768645187 11796584 16 14908186347630896836 12236239 1 17561089102566591017 12390115 104 17023179363497357741 12403259 415 17894345601331841773 12616971 3 17704355498395355817 12730499 353 18113059332904853394 12916748 109 16588025705841954076 14251752 14 17632578211124256657 14386348 63 17821451257385690523 15183329 4 17846779598357973989 15188451 53 13901609862889302773 15475509 35 14332574333396599838 15537594 2 17489870419259175479 15788980 27 16487258785181645761 17834072 33 17489588969508553201 17844677 252 18334019375982754285 18927931 339 15195563520783420037 19489759 90 15719111366547062161 200 152 18202284688824723553 20281389 69 15936405645693726813 20612939 158 18342462573022335192 20645477 70 18336829701817520890 21033648 29 18040704892608567421 21033650 10 14852734561611329319 21641784 216 18189355510446768132 221357 26 18410291397847393317 22289505 5 18187072928106002188 23402539 116 16056878027190892913 23557571 272 16805327665022847935 23559900 14 18335982073221341169 2871803 45 18335986389615877024 2916195 48 16805322227414987508 29717793 49 17561089094214150060 3004659 81 16558752334070863848 3060560 45 18410852175074487350 34797466 226 17168440314791099326 351380 3 17561082505918817199 3545911 37 17821731641345801435 542803 24 18060703883804213089 559249 180 16343982503730895357 59755656 520 18342739633453251527 7471813 234 17632580456928280184 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.36 15.64 1.43 1.39 6.82 0.41 -0.12 4.39 2.02 1.79 0.28 -1.56 0 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 887.24 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 55 35 46 31 59 28 57 7 62 18 36 24 43 54 32 9 42 27 37 23 45 50 8 21 56 3 44 49 12 19 41 30 58 60 6 33 51 38 4 53 61 20 13 48 26 16 5 34 52 2 40 47 14 25 15 39 22 10 29 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.18 10 0.4 11 0.54 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.14 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.42 5 -0.87 6 -0.62 7 0.67 8 0.09 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 5 4 8 9 10 11 rings 6 12 14 15 16 17 18 rings 6 6 8 10 13 19 20 rings 21 0 0 0 0 0 0 0 1 1