PC-Compounds ::= { { id { id cid 64782 }, atoms { aid { 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 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 4, 27, 3, 7, 8, 4, 5, 14, 6, 15, 16, 17, 18, 9, 10, 19, 20, 21, 22, 23, 24, 11, 25, 12, 26, 13, 28, 13, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 4, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, below 15, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 6281, 10, -4 }, { 28595, 10, -4 }, { 14891, 10, -4 }, { 483, 10, -3 }, { 13254, 10, -4 }, { -964, 10, -3 }, { 30702, 10, -4 }, { 38232, 10, -4 }, { -19354, 10, -4 }, { -12835, 10, -4 }, { -32688, 10, -4 }, { -2617, 10, -3 }, { -36097, 10, -4 }, { 13676, 10, -4 }, { 6151, 10, -4 }, { 18221, 10, -4 }, { 17266, 10, -4 }, { 278, 10, -3 }, { 4135, 10, -3 }, { 25857, 10, -4 }, { 27442, 10, -4 }, { 48425, 10, -4 }, { 36474, 10, -4 }, { 38451, 10, -4 }, { -17053, 10, -4 }, { -5583, 10, -4 }, { 3961, 10, -4 }, { -40427, 10, -4 }, { -28839, 10, -4 }, { -46482, 10, -4 } }, y { { 17708, 10, -4 }, { 866, 10, -4 }, { -4239, 10, -4 }, { 7049, 10, -4 }, { -974, 10, -3 }, { 2642, 10, -4 }, { 6257, 10, -4 }, { -9723, 10, -4 }, { 11825, 10, -4 }, { -1047, 10, -3 }, { 7765, 10, -4 }, { -14529, 10, -4 }, { -5412, 10, -4 }, { -12487, 10, -4 }, { 11187, 10, -4 }, { -19434, 10, -4 }, { -2902, 10, -4 }, { -11508, 10, -4 }, { 8315, 10, -4 }, { 15975, 10, -4 }, { -607, 10, -4 }, { -6296, 10, -4 }, { -18759, 10, -4 }, { -12383, 10, -4 }, { 22195, 10, -4 }, { -17878, 10, -4 }, { 14415, 10, -4 }, { 14874, 10, -4 }, { -24771, 10, -4 }, { -8566, 10, -4 } }, z { { 6985, 10, -4 }, { -577, 10, -4 }, { 749, 10, -4 }, { -2441, 10, -4 }, { 1493, 10, -3 }, { -1858, 10, -4 }, { -13985, 10, -4 }, { 2299, 10, -4 }, { 1725, 10, -4 }, { -4919, 10, -4 }, { 2262, 10, -4 }, { -438, 10, -3 }, { -79, 10, -3 }, { -6368, 10, -4 }, { -12483, 10, -4 }, { 16126, 10, -4 }, { 22508, 10, -4 }, { 17549, 10, -4 }, { -15656, 10, -4 }, { -15331, 10, -4 }, { -21886, 10, -4 }, { 125, 10, -4 }, { -3655, 10, -4 }, { 12913, 10, -4 }, { 3965, 10, -4 }, { -8038, 10, -4 }, { 15833, 10, -4 }, { 501, 10, -3 }, { -6821, 10, -4 }, { -396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000FD0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44319, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 12679466378318919684", "10465860 71 18200612370309620668", "11132069 177 18412257316052657818", "12932764 1 18261664935337873525", "13221675 6 18409166614816228739", "13296908 3 18131064965332985504", "14144814 61 18413669110647423715", "14993402 34 18412260623509772221", "15310529 11 17458338603058844741", "15375462 189 18334295344684310491", "15775835 57 18334016064609986881", "16945 1 18272364265913179745", "18186145 218 17385726902484357278", "190213 19 18260828198061506886", "19422 9 18334018289081416294", "20279233 1 16845572002460069246", "20281407 28 17418381293838106214", "20645464 45 17060330825516036167", "20715346 28 17132108069705554753", "232386 152 18413384349867841902", "23402539 116 18059564750760337724", "23463225 33 18338233760959798374", "23552423 10 18191300692386130165", "23559900 14 18131351865676258934", "2748010 2 18126837429477304309", "57812782 119 15482666875387540935", "7364860 26 17843679104295734857", "74978 22 18342449396162429981", "77492 1 18259987058775984172", "8030462 33 18260537957441582463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 634, 10, -2 }, { 147, 10, -2 }, { 102, 10, -2 }, { 102, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { -96, 10, -2 }, { -71, 10, -2 }, { -27, 10, -2 }, { 12, 10, -2 }, { 58, 10, -2 }, { -5, 10, -2 }, { -75, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 520279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 -0.81", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 0.27", "30 0.15", "4 0.42", "6 -0.14", "7 0.27", "8 0.27", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 1 donor", "1 2 cation", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }