PC-Compounds ::= { { id { id cid 9582581 }, 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 }, element { o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 4, 9, 18, 6, 9, 22, 8, 9, 10, 14, 12, 17, 10, 11, 19, 20, 21, 13, 14, 15, 23, 24, 16, 25, 17, 26, 27 }, order { double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 14, rtop 12, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { -36451, 10, -4 }, { -27043, 10, -4 }, { -4431, 10, -4 }, { -40292, 10, -4 }, { -19283, 10, -4 }, { 6469, 10, -4 }, { 30309, 10, -4 }, { -43329, 10, -4 }, { -17071, 10, -4 }, { -32566, 10, -4 }, { -57657, 10, -4 }, { 30683, 10, -4 }, { 42083, 10, -4 }, { 17497, 10, -4 }, { 54264, 10, -4 }, { 5448, 10, -3 }, { 42338, 10, -4 }, { -24488, 10, -4 }, { -59627, 10, -4 }, { -59656, 10, -4 }, { -64329, 10, -4 }, { -3361, 10, -4 }, { 41795, 10, -4 }, { 17579, 10, -4 }, { 6357, 10, -3 }, { 63856, 10, -4 }, { 41962, 10, -4 } }, y { { 22135, 10, -4 }, { -15468, 10, -4 }, { -11268, 10, -4 }, { -12757, 10, -4 }, { 6911, 10, -4 }, { -3453, 10, -4 }, { 9787, 10, -4 }, { -164, 10, -4 }, { -5948, 10, -4 }, { 10511, 10, -4 }, { 4273, 10, -4 }, { -3638, 10, -4 }, { -11328, 10, -4 }, { -10215, 10, -4 }, { -462, 10, -3 }, { 9283, 10, -4 }, { 15958, 10, -4 }, { -25299, 10, -4 }, { 10296, 10, -4 }, { 1023, 10, -3 }, { -4392, 10, -4 }, { -21375, 10, -4 }, { -22166, 10, -4 }, { -21281, 10, -4 }, { -10215, 10, -4 }, { 14722, 10, -4 }, { 26802, 10, -4 } }, z { { 47, 10, -4 }, { -13, 10, -4 }, { 13, 10, -4 }, { -29, 10, -4 }, { 23, 10, -4 }, { 1, 10, -3 }, { -26, 10, -4 }, { -21, 10, -4 }, { 1, 10, -3 }, { 16, 10, -4 }, { -29, 10, -4 }, { 6, 10, -4 }, { 26, 10, -4 }, { 14, 10, -4 }, { 13, 10, -4 }, { -2, 10, -3 }, { -38, 10, -4 }, { -22, 10, -4 }, { -8939, 10, -4 }, { 8918, 10, -4 }, { -72, 10, -4 }, { 4, 10, -4 }, { 51, 10, -4 }, { 24, 10, -4 }, { 28, 10, -4 }, { -31, 10, -4 }, { -63, 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 "009237F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 426288, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45806, 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 { "10014705 185 18261388927970542933", "10354089 29 18113338613659333248", "10595046 47 18410854386544814230", "12107183 9 17687741645249109738", "12596602 18 16660648496069830256", "12916748 109 18408327678637990786", "13081056 2 18410856555582335596", "13167372 99 18270685259654183225", "13167823 11 18409163312076464658", "13897977 58 18410575098091299773", "14251764 18 18187078469536583658", "14252887 29 13912317959324028778", "14341114 176 18408610266069168816", "15196674 1 18410856560025190752", "17834072 33 18413386557655163750", "17834072 8 18272940406101557566", "17844677 252 18412553084960104304", "19489759 90 15574710284031293989", "20281389 69 18261109656153981261", "20300324 65 18343580763710456831", "20645477 56 18410014321286023647", "20645477 70 17417540107767347366", "21267235 1 18410019831307103666", "212847 35 18410575102618570560", "21652331 79 18408603660335926405", "23402539 116 18341044194363835535", "23402655 69 18342457063011414758", "23559900 14 18341045302343903120", "245318 6 16738064169701218388", "26918003 58 11025794306022300078", "300161 21 18187356632070453867", "351380 180 18410011052599503584", "3545911 37 18411702080092576134", "4073 2 18040722510886240898", "4214541 1 18410856546839439620", "42788 4 18410856564061571782", "474 4 17749676280754235844", "5104073 3 18408885127091728106", "542803 24 17632861918797912026", "54446538 1 18410291402284525488", "77779 3 18410575089327493222", "90127 26 18335713732222817018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3141, 10, -1 }, { 1434, 10, -2 }, { 165, 10, -2 }, { 58, 10, -2 }, { 1, 10, 0 }, { 42, 10, -2 }, { 0, 10, 0 }, { 292, 10, -2 }, { -1, 10, -2 }, { -26, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 666153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1716, 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 "2012.02.08" }, value ivec { 1, 23, 27, 33, 11, 7, 24, 25, 22, 34, 4, 28, 6, 30, 21, 32, 26, 13, 31, 29, 2, 14, 20, 17, 18, 19, 5, 3, 15, 16, 12, 8, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.78", "11 0.06", "12 0.4", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "17 0.16", "18 0.4", "2 -0.41", "22 0.4", "23 0.15", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.41", "4 -0.49", "5 -0.66", "6 -0.49", "7 -0.62", "8 0.39", "9 0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 2 4 5 8 9 10 rings", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }