PC-Compound ::= { id { id cid 44303799 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, n, c, c, c, c, c, c, c, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 22, 12, 28, 20, 52, 26, 59, 9, 13, 17, 7, 8, 9, 16, 10, 14, 15, 11, 13, 32, 18, 33, 12, 34, 12, 20, 35, 19, 36, 37, 17, 38, 39, 21, 22, 19, 40, 41, 42, 21, 43, 44, 45, 23, 24, 25, 26, 29, 46, 47, 48, 49, 50, 27, 51, 27, 53, 54, 55, 56, 30, 57, 58, 31, 60, 61, 62, 63, 64 }, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 13, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 6, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 11, bottom 23, below 24, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 18745, 10, -4 }, { -8239, 10, -4 }, { -31744, 10, -4 }, { 47375, 10, -4 }, { -986, 10, -4 }, { 4107, 10, -4 }, { 9221, 10, -4 }, { -11143, 10, -4 }, { 8331, 10, -4 }, { 6139, 10, -4 }, { -16074, 10, -4 }, { -3935, 10, -4 }, { -14148, 10, -4 }, { 4944, 10, -4 }, { 23869, 10, -4 }, { 7569, 10, -4 }, { 3854, 10, -4 }, { 23857, 10, -4 }, { 3167, 10, -4 }, { -28393, 10, -4 }, { 31288, 10, -4 }, { 28712, 10, -4 }, { -4058, 10, -3 }, { -2498, 10, -3 }, { 44974, 10, -4 }, { 42178, 10, -4 }, { 50388, 10, -4 }, { -10657, 10, -4 }, { -45792, 10, -4 }, { -58282, 10, -4 }, { -63764, 10, -4 }, { -14575, 10, -4 }, { 5606, 10, -4 }, { 2005, 10, -4 }, { -18801, 10, -4 }, { -19717, 10, -4 }, { -20416, 10, -4 }, { -486, 10, -3 }, { 11808, 10, -4 }, { 12914, 10, -4 }, { 13478, 10, -4 }, { -2937, 10, -4 }, { 28067, 10, -4 }, { 25946, 10, -4 }, { 4919, 10, -4 }, { -38462, 10, -4 }, { -48829, 10, -4 }, { -34231, 10, -4 }, { -18633, 10, -4 }, { -21102, 10, -4 }, { 51468, 10, -4 }, { -39422, 10, -4 }, { 61075, 10, -4 }, { -16607, 10, -4 }, { -1349, 10, -4 }, { -16508, 10, -4 }, { -48196, 10, -4 }, { -38143, 10, -4 }, { 56961, 10, -4 }, { -55903, 10, -4 }, { -66052, 10, -4 }, { -56351, 10, -4 }, { -72671, 10, -4 }, { -66556, 10, -4 } }, y { { -18034, 10, -4 }, { -28432, 10, -4 }, { -22461, 10, -4 }, { -23574, 10, -4 }, { 29587, 10, -4 }, { 8515, 10, -4 }, { 4166, 10, -4 }, { 8856, 10, -4 }, { 23033, 10, -4 }, { -10574, 10, -4 }, { -4677, 10, -4 }, { -15208, 10, -4 }, { 22421, 10, -4 }, { 13261, 10, -4 }, { 3805, 10, -4 }, { -1967, 10, -4 }, { 27945, 10, -4 }, { 25302, 10, -4 }, { -14296, 10, -4 }, { -9834, 10, -4 }, { 13797, 10, -4 }, { -8789, 10, -4 }, { -554, 10, -4 }, { -12341, 10, -4 }, { 11502, 10, -4 }, { -1134, 10, -3 }, { -924, 10, -4 }, { -30627, 10, -4 }, { 871, 10, -4 }, { 97, 10, -2 }, { 10871, 10, -4 }, { 10074, 10, -4 }, { 26751, 10, -4 }, { -11293, 10, -4 }, { -3135, 10, -4 }, { 21647, 10, -4 }, { 28375, 10, -4 }, { 1009, 10, -3 }, { 12343, 10, -4 }, { 338, 10, -4 }, { 32995, 10, -4 }, { 33142, 10, -4 }, { 26415, 10, -4 }, { 34711, 10, -4 }, { -22919, 10, -4 }, { 9355, 10, -4 }, { -4637, 10, -4 }, { -15204, 10, -4 }, { -21125, 10, -4 }, { -3899, 10, -4 }, { 1894, 10, -3 }, { -2605, 10, -3 }, { -2561, 10, -4 }, { -22756, 10, -4 }, { -32556, 10, -4 }, { -39856, 10, -4 }, { -8994, 10, -4 }, { 5313, 10, -4 }, { -23337, 10, -4 }, { 19707, 10, -4 }, { 5521, 10, -4 }, { 15306, 10, -4 }, { 1723, 10, -3 }, { 1052, 10, -4 } }, z { { -9158, 10, -4 }, { -177, 10, -4 }, { 3798, 10, -4 }, { -8318, 10, -4 }, { 563, 10, -4 }, { 848, 10, -3 }, { -5659, 10, -4 }, { 8467, 10, -4 }, { 10355, 10, -4 }, { -8641, 10, -4 }, { 2213, 10, -4 }, { 2375, 10, -4 }, { 2017, 10, -4 }, { -17355, 10, -4 }, { -4199, 10, -4 }, { 18956, 10, -4 }, { -13251, 10, -4 }, { 8466, 10, -4 }, { 15831, 10, -4 }, { 9698, 10, -4 }, { 189, 10, -3 }, { -6916, 10, -4 }, { 7954, 10, -4 }, { 24395, 10, -4 }, { 3033, 10, -4 }, { -5642, 10, -4 }, { -971, 10, -4 }, { -14037, 10, -4 }, { -6372, 10, -4 }, { -6831, 10, -4 }, { -20964, 10, -4 }, { 18781, 10, -4 }, { 20326, 10, -4 }, { -18754, 10, -4 }, { -8281, 10, -4 }, { -7383, 10, -4 }, { 877, 10, -3 }, { -21129, 10, -4 }, { -25874, 10, -4 }, { 28068, 10, -4 }, { -1459, 10, -3 }, { -20133, 10, -4 }, { 18555, 10, -4 }, { 3267, 10, -4 }, { 2213, 10, -3 }, { 12132, 10, -4 }, { 1396, 10, -3 }, { 29607, 10, -4 }, { 25826, 10, -4 }, { 3008, 10, -3 }, { 7565, 10, -4 }, { 8567, 10, -4 }, { 257, 10, -4 }, { -18759, 10, -4 }, { -19454, 10, -4 }, { -14794, 10, -4 }, { -105, 10, -2 }, { -1282, 10, -3 }, { -6688, 10, -4 }, { -3041, 10, -4 }, { -324, 10, -4 }, { -27689, 10, -4 }, { -2106, 10, -3 }, { -24918, 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 "02A405B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1682399, 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 { 61927, 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 { "10693767 8 18058996303692454871", "10863032 1 17771631423358388928", "10930396 42 18195214838323285944", "10948715 1 18051130590437689472", "11115154 58 17488732386755803385", "11421498 54 14201390561166742181", "11578080 2 16412923110456816978", "12011746 2 18342463651285752468", "12422481 6 18052289252191276555", "12788726 201 18333736801990242752", "13134695 92 18201446912293423825", "13140716 1 17911533304356608178", "13402501 40 18335417946489104677", "13583140 156 16986587817602328608", "13761468 95 15368959021023958205", "13944108 23 17397246254487910557", "15238133 3 16660637445393102213", "15927050 60 17189829947667637364", "1601671 61 17894904123116075645", "16945 1 18200605799104434096", "17349148 13 17060073578328549027", "17357779 13 18411139108448294029", "17492 54 18410020922429198876", "17980427 23 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}, { -61, 10, -2 }, { -358, 10, -2 }, { -4, 10, -1 }, { -5, 10, -1 }, { 119, 10, -2 }, { 18, 10, -2 }, { 156, 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 { 139068, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 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 "2010.07.16" }, value ivec { 1, 5, 7, 2, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.36", "10 0.28", "12 0.42", "13 0.27", "15 -0.14", "16 -0.29", "17 0.27", "18 0.14", "19 -0.29", "2 -0.56", "20 0.28", "21 -0.14", "22 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "3 -0.68", "4 -0.53", "40 0.15", "45 0.15", "5 -0.81", "51 0.15", "52 0.4", "53 0.15", "59 0.45", "6 0.14", "7 0.14", "9 0.27" } }, { 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 { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 31 hydrophobe", "1 4 donor", "1 5 cation", "5 1 7 10 15 22 rings", "6 15 21 22 25 26 27 rings", "6 6 7 9 15 18 21 rings", "8 5 6 7 8 9 13 14 17 rings", "8 6 7 8 10 11 12 16 19 rings" } } }, count { heavy-atom 31, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }