513472 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 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 18 10 15 12 28 14 31 15 32 16 33 17 34 18 35 17 11 26 27 11 14 19 12 20 13 21 15 22 23 16 24 17 18 25 29 30 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 1 1 1 1 1 1 1 1 10 1 14 11 19 2 1 11 9 10 12 20 1 1 12 2 13 11 21 2 1 14 3 10 16 24 1 1 15 1 4 13 17 1 1 16 5 14 18 25 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 -0.1984 -2.9819 1.6135 -1.5419 2.6291 -3.1005 4.828 -1.1472 -0.2154 0.2938 -0.6424 -2.0802 -2.514 1.7089 -1.4962 2.6272 -1.8613 4.0791 0.3386 -0.6616 -2.164 -3.513 -2.6273 2.1511 2.2484 0.7022 -0.1118 -2.6773 4.5232 4.1581 1.2347 -2.2249 3.1975 -3.3591 5.7457 -0.5287 2.533 0.9776 -1.0346 -0.3776 -2.5566 -1.2409 -2.799 3.1731 0.7336 1.8749 1.5933 0.1952 0.8799 -0.8572 -0.2827 -2.1663 -0.1168 0.6987 1.9509 1.6817 -0.0078 0.1911 1.8124 -1.2342 3.4161 3.1185 3.4209 0.7793 -0.0598 0.1445 -0.4607 -1.129 -3.4109 -1.1081 -0.2066 -0.2941 -1.7079 1.6813 1.5374 0.0254 0.1206 -1.1242 0.3488 0.265 -0.1772 0.2854 -0.153 -0.2893 0.2749 0.1083 -0.3607 -0.3341 1.3616 -1.2718 1.3757 0.2544 -1.2464 0.0784 -0.2839 -0.0196 1.3614 -0.0398 0.1114 -1.4238 -2.037 2.0643 1.7788 -0.3817 -0.172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007D5C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410857621140913606 12202030 40 17201949035596313628 12500047 106 18341605954774605432 12553582 1 18052260883974964446 13083527 12 17407650257708478936 13538477 17 18261668182412296656 15042514 8 18410016498665585771 15207287 21 17702938128532210900 15669948 3 18335979796687940992 15852999 172 17987519208305625564 15906896 17 18260275122691424147 16752209 62 18410002235079286599 16945 1 18337941290729529993 20510252 161 18128538158806178872 20524608 308 18341327808044088867 20600515 1 18201730513532426216 20645476 183 17458914738398484113 20645477 70 17546152469501752967 20871998 184 18412833468735495007 21296965 67 18267300026819311787 21524375 3 18116718417882648845 21731516 1 18122075448521957595 23184049 29 18268144434332301620 232386 152 18336833077819603436 23402539 116 18200866301882549581 23419403 2 17108690778695653756 23557571 272 18200603596076458956 23559900 14 18270957948124532784 23598288 3 18261692422764421670 23598291 2 17894925039416754204 23598294 1 18339656623378993152 23728640 28 18338795615628007058 257057 1 18053657255252018879 2748010 2 18124053234181245173 3250762 1 18126267865069181673 465052 167 17970658327213144385 559249 180 18044933472874628586 6338986 31 18053373585468178031 6992083 37 18187655647878335012 7364860 26 17765152061238704040 81228 2 18337101384468932065 9709674 26 18200033928672893726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 318.5 5.91 3.04 1.05 6.96 0.24 0.1 -2.1 0.11 -2.99 -0.39 0.23 -0.19 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 646.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 27 36 14 29 22 24 37 25 9 35 10 13 38 15 7 6 32 19 4 5 34 33 18 21 30 11 3 28 17 23 2 12 16 20 26 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.28 11 0.27 12 0.28 14 0.28 15 0.62 16 0.28 17 0.66 18 0.28 2 -0.68 26 0.36 27 0.36 28 0.4 3 -0.68 31 0.4 32 0.4 33 0.4 34 0.5 35 0.4 4 -0.68 5 -0.68 6 -0.65 7 -0.68 8 -0.57 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 cation 1 9 donor 3 6 8 17 anion 6 1 10 11 12 13 15 rings 18 6 6 0 0 0 0 0 1 1