16760211 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 8 7 7 7 7 7 7 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 2 2 3 3 4 4 4 5 6 7 8 8 8 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 19 19 12 3 9 24 12 28 5 18 33 19 20 21 9 10 13 11 12 22 23 14 15 25 26 27 16 29 17 30 18 31 18 32 20 21 2 1 1 1 1 1 1 1 1 2 3 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -6.8225 -3.4035 -4.748 2.8192 3.6198 6.2386 5.9741 -3.5155 -2.8025 -5.0103 -1.356 -5.6051 -2.9561 -0.5314 -0.794 0.8552 0.5927 1.4172 4.8989 5.6381 5.4911 -5.4924 -5.2994 -2.8323 -3.3939 -1.8702 -3.201 -5.0597 -0.9544 -1.4231 1.4663 1.0183 3.1866 0.4381 0.0894 0.2448 -0.6394 0.4413 2.48 -2.097 0.0071 -0.0248 0.1736 -0.183 0.2973 -0.11 0.9411 -1.4587 0.7896 -1.6103 -0.4861 0.2619 1.4879 -1.0429 -0.6884 1.0771 0.0605 -0.976 -0.23 0.7871 0.3184 1.9422 -2.345 1.6874 -2.6098 -1.5826 0.5423 1.2943 1.4723 0.0805 0.0366 -0.0529 0.131 -1.0752 0.0676 -0.9998 0.0716 0.4005 -2.4658 0.0251 0.121 0.0281 0.1241 0.0775 0.041 -0.0102 0.0903 -1.4762 -1.55 2.1315 -2.9732 -2.4957 -3.0441 2.4342 -0.0138 0.1575 -0.0089 0.1628 0.1171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBD9300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.2457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.246 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17168142390633106348 10912923 1 17846778520748294250 11315181 36 12967128337119021731 11796584 16 14476953506545660702 12236239 1 18060699494300157271 12403259 415 17894906309148538268 12616971 3 18202557367951037582 13167372 99 18271248222777459952 13403585 85 16081082697312510613 13533116 47 18341892966465431114 13675066 3 17603586352862951390 13760787 5 18413384333073003534 1420 363 17748829596296746794 14528608 73 17489584615029127264 15183329 4 16200437965598748128 17844677 252 18334860472524104988 19489759 90 15719109145590157645 20281389 69 18334294257894372105 20645477 56 17967808401431735420 21033648 29 17968078842089421236 21267235 1 18337113359365436090 220451 1 17917991698287782558 22224240 67 18113338626776584467 2297311 6 16370730301234666207 23081809 10 17917706915991094470 23402539 116 17775562031098002607 23536379 177 16487256547466988650 23557571 272 16733267833227948151 23559900 14 14333115395358065563 29717793 49 17704077283551842366 3004659 81 16271656585816706526 34797466 226 16588317076882367918 3545911 37 17749108872719927714 4340502 62 16588020212842384370 5104073 3 18336542828699786154 542803 24 17846779615463846756 59755656 215 17313106302363515202 59755656 520 18412823586638882295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.41 16.62 1.55 1.18 8.29 0.04 -0.56 3.78 1.37 3.52 0.04 -2.17 0.03 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 841.003 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 26 16 2 17 25 13 4 34 23 29 33 21 28 3 10 22 20 18 9 19 32 15 12 27 7 8 30 24 11 14 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.2 11 0.03 12 0.57 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.66 2 -0.52 20 0.45 21 0.45 24 0.4 28 0.37 29 0.15 3 -0.41 30 0.15 31 0.15 32 0.15 33 0.4 4 -0.46 5 -0.49 6 -0.56 7 -0.56 8 -0.28 9 0.07 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 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 11 14 15 16 17 18 rings 6 2 3 8 9 10 12 rings 21 0 0 0 0 0 0 0 1 2