PC-Compounds ::= { { id { id cid 5470308 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 34, 7, 36, 4, 8, 10, 5, 6, 20, 7, 12, 9, 21, 22, 11, 23, 9, 24, 25, 26, 27, 11, 28, 29, 13, 30, 31, 32, 14, 33, 15, 16, 35, 17, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 5, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 11, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 16, below 35, parity clockwise, type tetrahedral }, planar { left 11, ltop 7, lbottom 10, right 13, rtop 33, rbottom 14, parity opposite, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -22265, 10, -4 }, { -5694, 10, -4 }, { -19267, 10, -4 }, { -27343, 10, -4 }, { -21607, 10, -4 }, { -41144, 10, -4 }, { -6725, 10, -4 }, { -26714, 10, -4 }, { -41224, 10, -4 }, { -5575, 10, -4 }, { 1042, 10, -4 }, { -30075, 10, -4 }, { 1281, 10, -3 }, { 20627, 10, -4 }, { 35787, 10, -4 }, { 15836, 10, -4 }, { 41963, 10, -4 }, { 56863, 10, -4 }, { 62704, 10, -4 }, { -27499, 10, -4 }, { -49172, 10, -4 }, { -42681, 10, -4 }, { -2131, 10, -4 }, { -23768, 10, -4 }, { -25429, 10, -4 }, { -44992, 10, -4 }, { -47686, 10, -4 }, { -5435, 10, -4 }, { -444, 10, -4 }, { -40129, 10, -4 }, { -25663, 10, -4 }, { -3108, 10, -3 }, { 16861, 10, -4 }, { -1843, 10, -3 }, { 19325, 10, -4 }, { -8446, 10, -4 }, { 40988, 10, -4 }, { 37889, 10, -4 }, { 5179, 10, -4 }, { 21311, 10, -4 }, { 1739, 10, -3 }, { 36725, 10, -4 }, { 40462, 10, -4 }, { 62279, 10, -4 }, { 58358, 10, -4 }, { 57682, 10, -4 }, { 73357, 10, -4 }, { 61662, 10, -4 } }, y { { -7903, 10, -4 }, { -2275, 10, -3 }, { 10164, 10, -4 }, { -2122, 10, -4 }, { -12674, 10, -4 }, { 3494, 10, -4 }, { -15546, 10, -4 }, { 19912, 10, -4 }, { 17197, 10, -4 }, { 7855, 10, -4 }, { -2632, 10, -4 }, { -25441, 10, -4 }, { -495, 10, -4 }, { 12335, 10, -4 }, { 9951, 10, -4 }, { 22122, 10, -4 }, { 187, 10, -4 }, { -2345, 10, -4 }, { -11308, 10, -4 }, { -6232, 10, -4 }, { -2912, 10, -4 }, { 4769, 10, -4 }, { -21651, 10, -4 }, { 3019, 10, -3 }, { 1828, 10, -3 }, { 24818, 10, -4 }, { 17165, 10, -4 }, { 4384, 10, -4 }, { 17484, 10, -4 }, { -236, 10, -2 }, { -33212, 10, -4 }, { -29435, 10, -4 }, { -8225, 10, -4 }, { -14707, 10, -4 }, { 1692, 10, -3 }, { -31913, 10, -4 }, { 19584, 10, -4 }, { 6248, 10, -4 }, { 24409, 10, -4 }, { 31586, 10, -4 }, { 18086, 10, -4 }, { -9435, 10, -4 }, { 419, 10, -3 }, { 7184, 10, -4 }, { -7007, 10, -4 }, { -21034, 10, -4 }, { -13016, 10, -4 }, { -6726, 10, -4 } }, z { { -18858, 10, -4 }, { 10376, 10, -4 }, { 4003, 10, -4 }, { 4347, 10, -4 }, { -5357, 10, -4 }, { 1148, 10, -4 }, { -1902, 10, -4 }, { 11891, 10, -4 }, { 7964, 10, -4 }, { 855, 10, -3 }, { -132, 10, -4 }, { -4998, 10, -4 }, { -6209, 10, -4 }, { -5097, 10, -4 }, { -6588, 10, -4 }, { -15864, 10, -4 }, { 3514, 10, -4 }, { 1199, 10, -4 }, { 12014, 10, -4 }, { 14557, 10, -4 }, { 4936, 10, -4 }, { -9632, 10, -4 }, { -9778, 10, -4 }, { 9555, 10, -4 }, { 22664, 10, -4 }, { 1052, 10, -4 }, { 16808, 10, -4 }, { 18968, 10, -4 }, { 8432, 10, -4 }, { -8954, 10, -4 }, { -11347, 10, -4 }, { 5143, 10, -4 }, { -12704, 10, -4 }, { -24652, 10, -4 }, { 4762, 10, -4 }, { 8653, 10, -4 }, { -5735, 10, -4 }, { -16717, 10, -4 }, { -14785, 10, -4 }, { -15175, 10, -4 }, { -25936, 10, -4 }, { 3128, 10, -4 }, { 13618, 10, -4 }, { 1132, 10, -4 }, { -8607, 10, -4 }, { 12183, 10, -4 }, { 1017, 10, -3 }, { 219, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053786400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 324879, 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 { 50824, 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 { "10062212 137 18341611550842828550", "10291535 26 16056607520959231570", "11036077 51 18408045130210197955", "11315181 36 18410569626682740394", "12011746 2 12757146909450071019", "12107183 9 18266459802878970176", "12236239 1 18334295366375534968", "12553582 1 17749097869456444080", "12633257 1 18260830393475519678", "12916754 54 17750514159864208007", "12969540 37 16537633228347638191", "13073987 5 18336266863933669136", "13403585 85 17917703626484080464", "13583140 156 17458349632867359001", "14004511 7 18409735062317219892", "14251764 38 16845852404085665248", "14420673 8 18268997480164292462", "15375358 24 16271934795879923028", "15442244 35 18335143141533391940", "15537594 2 17676204638086937242", "16945 1 18130802182739671281", "17349148 13 18411138078046403198", "17492 89 18191590967756494866", "17980427 23 18201998867526297396", "1813 80 17458918037640035206", "19141452 34 18410573960025388038", "19489759 90 17775281647470246648", "20279233 1 16343712040370089724", "20600515 1 17846228734712263736", "21524375 3 18339654360406196209", "21728266 224 18201710795284361662", "2306618 200 18260820523350640261", "23402539 116 18272646844274849821", "23557571 272 17560810951852271788", "23558518 356 18044950201202086178", "23559900 14 17631468799723217420", "23598291 2 18187931750040622100", "23728640 28 18272654579532237167", "2838139 119 17822846486492914213", "312423 11 18043261334151429478", "345986 75 17678158427094204552", "5104073 3 18339928220379466064", "559249 180 18410007715505171986", "5706482 22 18412833477710558035", "573450 72 18413105078626000994", "7226269 152 18131351869570819776", "7615 1 18264498462633738620", "9862522 239 18118116979029353693", "9981440 41 17253715391932359152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 105, 10, -1 }, { 236, 10, -2 }, { 127, 10, -2 }, { 1636, 10, -2 }, { 42, 10, -2 }, { 24, 10, -2 }, { 79, 10, -2 }, { -315, 10, -2 }, { -179, 10, -2 }, { 1, 10, -1 }, { 1, 10, -1 }, { -21, 10, -2 }, { -205, 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 { 75214, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 25, 19, 17, 18, 2, 9, 15, 12, 10, 20, 4, 8, 13, 16, 22, 7, 23, 14, 21, 24, 5, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.41", "11 -0.28", "13 -0.29", "14 0.14", "2 -0.68", "3 -0.81", "33 0.15", "34 0.4", "36 0.4", "4 0.27", "5 0.28", "7 0.42", "8 0.27" } }, { 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 { 52, 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 { "10", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 cation", "5 13 14 15 17 18 hydrophobe", "5 3 4 6 8 9 rings", "6 3 4 5 7 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }