9816401 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 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 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 12 13 9 15 10 28 13 29 14 33 17 34 17 11 25 26 10 11 18 12 19 13 20 14 21 22 23 24 16 17 27 30 31 32 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 1 9 2 10 11 18 1 1 10 3 9 12 19 1 1 11 8 13 9 20 2 1 12 1 10 14 21 1 1 13 1 11 4 22 2 1 15 2 17 16 27 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 2.7141 -1.3401 0.3624 1.8367 4.5581 -4.394 -3.6975 -0.4119 -0.1196 0.8578 0.4656 2.2653 1.8763 3.2896 -2.2342 -2.5372 -3.4915 -0.3031 0.8726 0.5231 2.2757 2.3109 3.365 3.0508 -0.4749 -1.3581 -1.832 0.8728 2.62 -3.1029 -3.1406 -1.6318 4.7638 -5.21 -0.6509 0.0673 2.0712 -2.0354 1.2378 0.5771 -1.1191 -2.6566 -0.2247 0.9345 -1.5254 0.5761 -1.7697 1.6466 0.7901 2.1151 -0.0339 -0.3614 1.1839 -1.433 0.4675 -2.6469 1.7742 2.6124 -2.7803 -2.4477 0.9754 2.8456 -2.571 1.9521 2.7622 2.6553 0.3795 0.0432 0.3912 0.7567 -0.4055 -1.3154 -0.3049 -1.0664 0.2714 0.3309 0.0737 0.2977 0.6345 -0.1943 0.0851 0.1724 -0.0741 0.6035 -0.2565 -1.0021 1.3666 1.7269 -1.2869 0.5787 1.2574 -0.2807 -0.6792 0.648 -1.0776 -0.1155 -1.527 1.5287 -0.0412 0.8903 0.1035 -1.1729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095C95100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.0012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.164 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18127693734081521549 10967382 1 18409730694098038160 13140716 1 17905900527551449129 13380535 76 18410856598737756394 13583140 156 16878227575273105696 14251717 144 18410285874603274999 14897335 6 18409165554170244778 14993402 34 18336264630160642236 15196674 1 18408602565409240883 15442244 35 18052257284818406345 15536298 74 18271246028027598092 16945 1 18339093699211258480 18186145 218 18263088738244324901 19422 9 17988081071906633581 200 152 18271517667861750773 20602899 9 16773528766856891510 20645477 70 18341607067297820503 21501502 16 18268147556842169233 21524375 3 18410572920542919792 221490 88 18410019801337681027 22182313 1 18196960926838611086 2334 1 18410015403280185217 23402539 116 18339352075901441012 23402655 69 18412537696224372653 23526113 38 17560253517333411744 23559900 14 18196361525028178834 23598291 2 17986395486427613265 25610 137 18411420626901938505 2748010 2 18263098680988367010 2871803 45 18411415090320075717 57096353 35 18343858927061862173 58051976 378 18412261752775090581 603831 33 18130211706124747765 7364860 26 18271527485914110382 7832392 63 17908989798891153769 81539 233 18334009506094751238 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 303.79 6.78 2.49 0.83 2.09 0.65 -0.1 -2.35 -1.17 -0.78 0.06 0.14 0.12 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 608.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 18 31 25 23 20 19 33 10 32 30 27 34 26 35 4 9 22 11 8 21 14 28 13 3 6 15 24 16 5 29 2 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 0.28 11 0.27 12 0.28 13 0.56 14 0.28 15 0.34 17 0.66 2 -0.56 25 0.36 26 0.36 28 0.4 29 0.4 3 -0.68 33 0.4 34 0.5 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 -0.99 9 0.28 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 14 1 1 acceptor 1 2 acceptor 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 8 cation 1 8 donor 3 6 7 17 anion 6 1 9 10 11 12 13 rings 17 6 6 0 0 0 0 0 1 1