PC-Compounds ::= { { id { id cid 56455962 }, 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 }, element { s, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 8, 16, 21, 12, 23, 7, 8, 24, 7, 10, 11, 13, 15, 17, 18, 12, 25, 14, 26, 14, 15, 27, 28, 29, 19, 20, 19, 30, 20, 31, 32, 33, 22, 24, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 22, bottom 24, below 34, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 27, right 15, rtop 29, rbottom 9, 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 }, conformers { { x { { 30082, 10, -4 }, { -59569, 10, -4 }, { 79795, 10, -4 }, { 25334, 10, -4 }, { -8549, 10, -3 }, { 43631, 10, -4 }, { 39096, 10, -4 }, { 19638, 10, -4 }, { -18717, 10, -4 }, { 5729, 10, -3 }, { 48589, 10, -4 }, { 66475, 10, -4 }, { 574, 10, -3 }, { 62203, 10, -4 }, { -4213, 10, -4 }, { -46174, 10, -4 }, { -23447, 10, -4 }, { -27716, 10, -4 }, { -37175, 10, -4 }, { -41444, 10, -4 }, { -66985, 10, -4 }, { -73155, 10, -4 }, { 8354, 10, -3 }, { -77327, 10, -4 }, { 60052, 10, -4 }, { 45361, 10, -4 }, { 2671, 10, -4 }, { 69445, 10, -4 }, { -1339, 10, -4 }, { -16807, 10, -4 }, { -24209, 10, -4 }, { -40809, 10, -4 }, { -48326, 10, -4 }, { -60478, 10, -4 }, { -65355, 10, -4 }, { -79056, 10, -4 }, { -79694, 10, -4 }, { 94461, 10, -4 }, { 79615, 10, -4 }, { 80789, 10, -4 } }, y { { 15973, 10, -4 }, { 5118, 10, -4 }, { 602, 10, -4 }, { -9332, 10, -4 }, { -1501, 10, -3 }, { 5316, 10, -4 }, { -7878, 10, -4 }, { 2493, 10, -4 }, { -2021, 10, -4 }, { 8406, 10, -4 }, { -18329, 10, -4 }, { -2122, 10, -4 }, { 4925, 10, -4 }, { -15324, 10, -4 }, { -4547, 10, -4 }, { 2774, 10, -4 }, { 10583, 10, -4 }, { -12227, 10, -4 }, { 12981, 10, -4 }, { -9831, 10, -4 }, { 3325, 10, -4 }, { 16696, 10, -4 }, { 14332, 10, -4 }, { -6905, 10, -4 }, { 1886, 10, -3 }, { -28678, 10, -4 }, { 15347, 10, -4 }, { -23431, 10, -4 }, { -15045, 10, -4 }, { 18756, 10, -4 }, { -22114, 10, -4 }, { 22807, 10, -4 }, { -17912, 10, -4 }, { 239, 10, -4 }, { 24248, 10, -4 }, { 15945, 10, -4 }, { 20436, 10, -4 }, { 14655, 10, -4 }, { 19, 10, -1 }, { 19867, 10, -4 } }, z { { 306, 10, -4 }, { -5271, 10, -4 }, { 2786, 10, -4 }, { -1226, 10, -4 }, { 3311, 10, -4 }, { 669, 10, -4 }, { -259, 10, -4 }, { -1019, 10, -4 }, { -3535, 10, -4 }, { 1701, 10, -4 }, { -142, 10, -4 }, { 1794, 10, -4 }, { -1797, 10, -4 }, { 886, 10, -4 }, { -2898, 10, -4 }, { -4707, 10, -4 }, { -7187, 10, -4 }, { -47, 10, -3 }, { -7774, 10, -4 }, { -1056, 10, -4 }, { 6786, 10, -4 }, { 10577, 10, -4 }, { 3684, 10, -4 }, { 4842, 10, -4 }, { 2382, 10, -4 }, { -847, 10, -4 }, { -1231, 10, -4 }, { 968, 10, -4 }, { -3195, 10, -4 }, { -9841, 10, -4 }, { 2389, 10, -4 }, { -10659, 10, -4 }, { 1267, 10, -4 }, { 15079, 10, -4 }, { 12048, 10, -4 }, { 19772, 10, -4 }, { 261, 10, -3 }, { 4406, 10, -4 }, { 12783, 10, -4 }, { -5359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D731A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755182, 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 { 35595, 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 { "10 15 18187363246789276456", "100830 39 18341051796989348937", "10299344 5 18413108364117817695", "106641 1 18335702766685909449", "11181472 205 16056614101212937058", "11315181 36 18342457037626745761", "11524674 6 17203326732747124927", "12166972 35 18187368731225948933", "12516196 113 18341609309397479108", "13073987 5 18115583738861822868", "13533116 47 17203326655374331502", "13685833 64 18261111859266222526", "13885169 127 18410857651284130443", "14170010 4 18335419076276577772", "14251764 18 18342458144936958975", "14251764 46 16081087082674371587", "14341114 176 18408323272202076772", "14849402 71 18271809063654447993", "14933364 13 18410292497348081804", "15183329 4 18411129217059204055", "15247644 1 15430036565544464601", "15461852 350 16128646458598514261", "16120349 18 18335980969515271508", "17093844 174 18113618955392789013", "18335252 98 18408042917995597818", "18608769 82 18186522133237212651", "21095123 145 16487253314232230687", "21130935 74 18341052922064896147", "21150785 3 11314312754447387857", "21267235 1 18335423452025118324", "21315759 40 13839984400341123424", "220451 1 17132105832254648870", "22224240 67 17603866710699941442", "23035841 295 16153430545329725857", "232437 2 18408886231252003506", "23559900 14 18337945783423648632", "23569943 247 16953648352147616474", "33684 2 7997974570268153085", "34797466 226 17917714600473785228", "3545911 37 18409445882137538308", "4073 2 18113621235498229690", "4339292 15 16056304134520450727", "4625314 4 7997967972887338729", "5283156 175 12468351354177763912", "59682541 35 18334015029280236889", "6081469 158 12823304485644395304", "67123 10 18412544331901183587", "9663363 56 15719386256853624821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47606, 10, -2 }, { 2727, 10, -2 }, { 165, 10, -2 }, { 78, 10, -2 }, { 763, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -33, 10, -2 }, { 636, 10, -2 }, { -36, 10, -2 }, { 1, 10, -1 }, { 74, 10, -2 }, { -15, 10, -2 }, { 12, 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 { 1013334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 25, 15, 6, 17, 28, 22, 20, 7, 16, 10, 21, 5, 8, 12, 27, 4, 19, 3, 13, 18, 23, 9, 14, 11, 2, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.11", "14 -0.15", "15 -0.18", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.48", "23 0.28", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.56", "6 0.04", "7 0.23", "8 0.33", "9 0.03" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 6 7 8 rings", "6 6 7 10 11 12 14 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }