PC-Compounds ::= { { id { id cid 70542127 }, 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 }, element { o, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 13, 8, 10, 29, 9, 19, 13, 44, 45, 7, 8, 23, 24, 9, 11, 13, 25, 9, 12, 26, 27, 14, 15, 28, 16, 17, 18, 30, 31, 32, 33, 34, 35, 36, 20, 37, 21, 38, 19, 39, 40, 22, 41, 22, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 9, top 11, bottom 13, below 25, parity any, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 16462, 10, -4 }, { -38531, 10, -4 }, { 151, 10, -2 }, { 7626, 10, -4 }, { -19179, 10, -4 }, { 8455, 10, -4 }, { -8138, 10, -4 }, { -28055, 10, -4 }, { 4908, 10, -4 }, { -4697, 10, -3 }, { 19495, 10, -4 }, { -10903, 10, -4 }, { 11361, 10, -4 }, { -60503, 10, -4 }, { -40115, 10, -4 }, { 16398, 10, -4 }, { 32619, 10, -4 }, { -681, 10, -4 }, { 12032, 10, -4 }, { 26425, 10, -4 }, { 42645, 10, -4 }, { 39549, 10, -4 }, { -25293, 10, -4 }, { -1556, 10, -3 }, { -142, 10, -4 }, { -32489, 10, -4 }, { -21716, 10, -4 }, { -48962, 10, -4 }, { -44183, 10, -4 }, { -20965, 10, -4 }, { -6703, 10, -3 }, { -65608, 10, -4 }, { -59449, 10, -4 }, { -46725, 10, -4 }, { -30927, 10, -4 }, { -37586, 10, -4 }, { 6216, 10, -4 }, { 35421, 10, -4 }, { -2603, 10, -4 }, { 20352, 10, -4 }, { 24015, 10, -4 }, { 52873, 10, -4 }, { 47358, 10, -4 }, { 3455, 10, -4 }, { 9029, 10, -4 } }, y { { -12349, 10, -4 }, { 5348, 10, -4 }, { -18241, 10, -4 }, { 8457, 10, -4 }, { -9647, 10, -4 }, { 364, 10, -4 }, { -16808, 10, -4 }, { -168, 10, -3 }, { -12141, 10, -4 }, { 12965, 10, -4 }, { 8667, 10, -4 }, { -28491, 10, -4 }, { -2015, 10, -4 }, { 15599, 10, -4 }, { 26038, 10, -4 }, { 16983, 10, -4 }, { 7887, 10, -4 }, { -35053, 10, -4 }, { -29569, 10, -4 }, { 2452, 10, -3 }, { 15424, 10, -4 }, { 2374, 10, -3 }, { -17276, 10, -4 }, { -338, 10, -3 }, { 7194, 10, -4 }, { -848, 10, -3 }, { 5378, 10, -4 }, { 7156, 10, -4 }, { -1496, 10, -4 }, { -32582, 10, -4 }, { 21232, 10, -4 }, { 6218, 10, -4 }, { 21399, 10, -4 }, { 32105, 10, -4 }, { 24363, 10, -4 }, { 32003, 10, -4 }, { 17667, 10, -4 }, { 1398, 10, -4 }, { -44173, 10, -4 }, { -34302, 10, -4 }, { 3099, 10, -3 }, { 1479, 10, -3 }, { 29599, 10, -4 }, { 16971, 10, -4 }, { 7985, 10, -4 } }, z { { 25913, 10, -4 }, { 4443, 10, -4 }, { -7112, 10, -4 }, { 29818, 10, -4 }, { 6765, 10, -4 }, { 6705, 10, -4 }, { -595, 10, -4 }, { -2801, 10, -4 }, { -656, 10, -4 }, { -4753, 10, -4 }, { -16, 10, -4 }, { -7612, 10, -4 }, { 21644, 10, -4 }, { 1773, 10, -4 }, { -8627, 10, -4 }, { -10777, 10, -4 }, { 4645, 10, -4 }, { -1438, 10, -3 }, { -13823, 10, -4 }, { -1688, 10, -3 }, { -1456, 10, -4 }, { -12219, 10, -4 }, { 11804, 10, -4 }, { 14959, 10, -4 }, { 6349, 10, -4 }, { -10188, 10, -4 }, { -8287, 10, -4 }, { -13854, 10, -4 }, { 947, 10, -3 }, { -7878, 10, -4 }, { -4985, 10, -4 }, { 4225, 10, -4 }, { 11012, 10, -4 }, { -14918, 10, -4 }, { -14328, 10, -4 }, { 213, 10, -4 }, { -14515, 10, -4 }, { 12883, 10, -4 }, { -19914, 10, -4 }, { -18932, 10, -4 }, { -25264, 10, -4 }, { 2143, 10, -4 }, { -16976, 10, -4 }, { 26197, 10, -4 }, { 39855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434632F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 483233, 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 { 40595, 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 { "10165383 225 17985289562455602843", "12714826 92 17267247030037475302", "12788726 201 17975118044960093995", "13134695 92 17271993269383547235", "13149001 5 17058934561586225496", "13583140 156 16878490260126046565", "13965767 371 18263342794234668596", "14251751 93 18191025814078246574", "14713325 29 17975711785042949494", "15163728 17 18265637483559974285", "15210252 30 17251197016008304461", "15534591 1 18043532934940427690", "15961568 22 18113622279281063805", "16752209 62 17984128533531756855", "17980427 26 17458616865743137050", "21524375 3 18262801894627091989", "21756936 100 17388551681237970836", "22149856 69 18201443537862282201", "23419403 2 17322452168526731458", "23526113 38 16700340956332480722", "23559900 14 18197213642972406703", "25222932 49 17458635557788767929", "298252 57 18337398265377087416", "312425 83 17761528032887052172", "46194498 28 18196096543405841053", "474 4 18410010992992116575", "5081480 168 17765466182699785981", "633830 44 17676767703592544036", "7808743 9 18338233868666192581", "81228 2 17049909907764494843", "9862522 239 18335980981845882869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 847, 10, -2 }, { 384, 10, -2 }, { 198, 10, -2 }, { 1126, 10, -2 }, { 227, 10, -2 }, { 16, 10, -1 }, { -1018, 10, -2 }, { -147, 10, -2 }, { -11, 10, -2 }, { -26, 10, -1 }, { -144, 10, -2 }, { 15, 10, -2 }, { -58, 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 { 900881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 180, 118, 142, 28, 169, 108, 95, 156, 130, 100, 1, 171, 57, 90, 134, 89, 68, 52, 15, 93, 120, 63, 168, 111, 110, 73, 24, 69, 27, 54, 153, 155, 67, 39, 102, 96, 104, 124, 64, 121, 127, 157, 70, 161, 11, 33, 106, 75, 150, 62, 59, 143, 144, 167, 56, 158, 122, 84, 60, 146, 76, 112, 92, 170, 116, 65, 136, 46, 125, 77, 131, 80, 48, 178, 160, 43, 109, 88, 135, 129, 8, 138, 86, 107, 159, 162, 87, 91, 173, 58, 30, 79, 74, 165, 22, 19, 126, 37, 105, 18, 132, 23, 174, 14, 123, 176, 66, 13, 148, 81, 147, 21, 177, 117, 151, 55, 103, 152, 140, 38, 25, 9, 128, 141, 20, 164, 98, 26, 119, 163, 72, 61, 166, 3, 137, 29, 49, 42, 51, 32, 40, 31, 145, 115, 7, 12, 114, 34, 44, 41, 175, 82, 36, 85, 50, 99, 71, 154, 53, 139, 172, 47, 94, 35, 101, 113, 133, 149, 179, 83, 6, 16, 97, 10, 17, 4, 5, 78, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.27", "11 -0.14", "12 -0.15", "13 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.36", "3 -0.62", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.8", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "5 0.14", "6 0.35", "7 -0.14", "8 0.27", "9 0.17" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "3 10 14 15 hydrophobe", "6 11 16 17 20 21 22 rings", "6 3 7 9 12 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }