PC-Compounds ::= { { id { id cid 11105597 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 3, 9, 9, 4, 5, 12, 6, 8, 13, 7, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 11, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 4, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 13, 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 }, conformers { { x { { -6351, 10, -4 }, { -25752, 10, -4 }, { -3117, 10, -4 }, { -14799, 10, -4 }, { 10231, 10, -4 }, { -2643, 10, -3 }, { 21581, 10, -4 }, { -16576, 10, -4 }, { -19906, 10, -4 }, { 34938, 10, -4 }, { 46181, 10, -4 }, { -2492, 10, -4 }, { -13631, 10, -4 }, { 12453, 10, -4 }, { 9749, 10, -4 }, { -34274, 10, -4 }, { -30556, 10, -4 }, { 22334, 10, -4 }, { 19414, 10, -4 }, { -17721, 10, -4 }, { -7947, 10, -4 }, { -25487, 10, -4 }, { 37389, 10, -4 }, { 34193, 10, -4 }, { 44192, 10, -4 }, { 47401, 10, -4 }, { 55641, 10, -4 } }, y { { -10019, 10, -4 }, { -22063, 10, -4 }, { 3828, 10, -4 }, { 11311, 10, -4 }, { 6876, 10, -4 }, { 2127, 10, -4 }, { -1178, 10, -4 }, { 25426, 10, -4 }, { -1138, 10, -3 }, { 1661, 10, -4 }, { -6588, 10, -4 }, { 5566, 10, -4 }, { 11701, 10, -4 }, { 1758, 10, -3 }, { 4384, 10, -4 }, { 281, 10, -3 }, { 387, 10, -3 }, { 1282, 10, -4 }, { -11906, 10, -4 }, { 25494, 10, -4 }, { 3167, 10, -3 }, { 30077, 10, -4 }, { 12308, 10, -4 }, { -618, 10, -4 }, { -17302, 10, -4 }, { -4337, 10, -4 }, { -4385, 10, -4 } }, z { { 114, 10, -3 }, { -1031, 10, -4 }, { 3125, 10, -4 }, { -3071, 10, -4 }, { -3446, 10, -4 }, { 163, 10, -4 }, { 2889, 10, -4 }, { 2248, 10, -4 }, { -118, 10, -4 }, { -3978, 10, -4 }, { 208, 10, -3 }, { 13946, 10, -4 }, { -13988, 10, -4 }, { -2657, 10, -4 }, { -14123, 10, -4 }, { -7417, 10, -4 }, { 10146, 10, -4 }, { 13551, 10, -4 }, { 2204, 10, -4 }, { 1314, 10, -3 }, { -273, 10, -4 }, { -2096, 10, -4 }, { -3089, 10, -4 }, { -14675, 10, -4 }, { 1038, 10, -4 }, { 12723, 10, -4 }, { -2965, 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 "00A9753D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 73971, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "12716758 59 18341608166371643696", "12932764 1 17531240626585849884", "13024252 1 14923948929437071493", "14325111 11 18409730643201956732", "18342897 69 18409728473831957250", "20524608 308 18341895134553334620", "20645464 45 18059861614552206676", "20645477 56 18339928091325088360", "20871998 184 18201441401897446695", "20871998 22 18051409870849414715", "21061003 4 16988848310424273170", "23380061 127 18410007724363839544", "23402539 116 18271516525416326581", "23552423 10 18115306824845013965", "23559900 14 18341886386512262672", "2748010 2 18123456431169236453", "573450 72 18261380106413587938", "6333449 129 18340204094238942972", "75552 356 18410575063436389732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 638, 10, -2 }, { 196, 10, -2 }, { 66, 10, -2 }, { 891, 10, -2 }, { 22, 10, -2 }, { -1, 10, -2 }, { -145, 10, -2 }, { 4, 10, -2 }, { -234, 10, -2 }, { 5, 10, -2 }, { 9, 10, -2 }, { 6, 10, -2 }, { -21, 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 { 417225, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1326, 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, 16, 14, 7, 15, 17, 11, 13, 12, 10, 5, 4, 3, 8, 6, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "2 -0.57", "3 0.28", "6 0.06", "9 0.66" } }, { 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 { 38, 10, -1 } }, { 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 { "3", "1 11 hydrophobe", "1 2 acceptor", "5 1 3 4 6 9 rings" } } }, count { heavy-atom 11, 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 2 } } }