717531 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 6 13 7 14 15 27 15 8 9 11 7 8 10 16 10 17 18 12 19 15 20 21 22 23 24 25 26 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 11 5 19 12 20 15 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 2.7362 3.5722 -5.0665 -4.7074 -0.4661 1.8296 2.2492 0.472 -0.0464 1.3112 -1.8817 -2.8951 3.2711 3.9172 -4.2955 0.1561 -0.7402 1.5648 -2.1148 -2.7391 3.7985 2.4745 3.9826 3.4985 3.6482 5.007 -6.011 -1.749 0.8548 0.8243 -0.9739 -0.1011 -0.7738 0.5328 -1.0908 1.2056 1.5226 -0.4315 0.4561 -2.4823 2.2128 -0.0066 -2.1129 2.0026 2.5563 -1.4849 1.5118 -1.8145 -3.015 -3.215 2.8909 2.5044 2.2891 0.5595 0.592 0.0946 0.6946 -0.6626 -0.0347 0.3037 0.0544 0.2592 -0.284 -0.2394 -0.081 0.0285 -0.5082 -0.1722 -0.0451 0.4575 -0.5357 -0.4476 -0.2238 0.2192 -1.1968 -1.0372 -0.1181 0.5794 -1.1932 -0.0968 0.6798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AF2DB00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.8414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18060420218700221091 10980938 120 18410007753959183660 11471102 20 18335417989032439484 12032990 46 18265052444478946847 12346645 6 18412544319010981094 13167823 11 18343581846074156439 13380535 76 18261391221367001978 13760787 5 18341609296522795557 14251717 144 18408599266642313867 14252887 29 18040720268211419209 14576447 43 18127961108954841519 14897335 6 18337670922522286011 15196674 1 18410292493643808717 15219456 202 18114170904948392085 15375358 24 17821727277490353713 15442244 35 18268150859756292433 15536298 74 18412544292819125546 16945 1 18409727404685988652 17834072 33 18342455971551748879 18186145 218 17822009779270209507 19026448 5 18131349700727937475 19422 9 18272651216925888979 20279233 1 16949999249174527033 20281475 54 18272081700078280943 20645477 70 18409726240454725311 20871998 22 18196369213388858062 21452121 103 18410565176685464200 23402539 116 17632857555549385493 23402655 69 18411694392470550597 23557571 272 15864335918446813710 23598291 2 18201424887969999767 2748010 2 18117824530838034452 29717793 49 18130218269124764223 3071541 37 18334299790466097908 33824 294 18334010614196450066 42630746 31 18410571795108611234 449060 50 18260268589867058925 449060 62 18411419544338259520 4990 188 17917441950926880620 5104073 3 18409731751314004587 522135 26 18410576158457773935 633830 44 18261107435972289915 7364860 26 18412826872293456302 77779 3 18411419501604630523 81539 233 18187927330645705940 8272917 22 18413112740341352375 9709674 26 18334298703634039971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 8.93 2.12 0.7 10.05 0.43 -0.01 -0.62 -0.04 -3.22 -0.2 0.08 0.07 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 589.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 6 5 11 3 1 8 10 9 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.28 15 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 20 0.15 27 0.5 3 -0.65 4 -0.57 5 0.03 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 5 6 7 8 9 10 rings 15 0 0 0 1 1 0 0 1 1