PC-Compounds ::= { { id { id cid 60193651 }, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, n, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 22, 65, 20, 31, 36, 9, 14, 21, 15, 16, 20, 13, 19, 27, 34, 35, 9, 10, 11, 12, 37, 38, 13, 17, 15, 39, 40, 16, 41, 42, 14, 22, 43, 44, 45, 46, 47, 19, 26, 20, 23, 24, 48, 28, 29, 49, 50, 51, 52, 25, 53, 54, 25, 55, 56, 57, 58, 30, 59, 60, 61, 62, 31, 63, 32, 33, 31, 64, 34, 66, 35, 67, 68, 69, 70, 71, 72 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 13, bottom 22, below 43, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -40334, 10, -4 }, { 54612, 10, -4 }, { 3333, 10, -4 }, { -17075, 10, -4 }, { 33126, 10, -4 }, { -2003, 10, -3 }, { -57564, 10, -4 }, { 6489, 10, -4 }, { -3254, 10, -4 }, { -1661, 10, -4 }, { 13801, 10, -4 }, { 17293, 10, -4 }, { -15454, 10, -4 }, { -24276, 10, -4 }, { 23801, 10, -4 }, { 26886, 10, -4 }, { 2258, 10, -4 }, { 52917, 10, -4 }, { -9443, 10, -4 }, { 47097, 10, -4 }, { -17947, 10, -4 }, { -29457, 10, -4 }, { 51708, 10, -4 }, { 68215, 10, -4 }, { 65497, 10, -4 }, { 14559, 10, -4 }, { -3388, 10, -3 }, { -9419, 10, -4 }, { -31817, 10, -4 }, { 14733, 10, -4 }, { 2905, 10, -4 }, { -3882, 10, -3 }, { -37674, 10, -4 }, { -51546, 10, -4 }, { -50453, 10, -4 }, { -9125, 10, -4 }, { -4241, 10, -4 }, { 1242, 10, -4 }, { 6719, 10, -4 }, { 19398, 10, -4 }, { 23278, 10, -4 }, { 1256, 10, -3 }, { -33036, 10, -4 }, { 18631, 10, -4 }, { 28873, 10, -4 }, { 34488, 10, -4 }, { 21675, 10, -4 }, { 49421, 10, -4 }, { -14797, 10, -4 }, { -11241, 10, -4 }, { -33233, 10, -4 }, { -21809, 10, -4 }, { 51661, 10, -4 }, { 43641, 10, -4 }, { 73758, 10, -4 }, { 73075, 10, -4 }, { 64965, 10, -4 }, { 72161, 10, -4 }, { 23943, 10, -4 }, { -34952, 10, -4 }, { -40327, 10, -4 }, { -36731, 10, -4 }, { -18884, 10, -4 }, { 24262, 10, -4 }, { -43567, 10, -4 }, { -34583, 10, -4 }, { -32501, 10, -4 }, { -57426, 10, -4 }, { -5546, 10, -3 }, { -6915, 10, -4 }, { -15565, 10, -4 }, { -14124, 10, -4 } }, y { { -731, 10, -3 }, { 15721, 10, -4 }, { -61645, 10, -4 }, { 15976, 10, -4 }, { 16996, 10, -4 }, { -20844, 10, -4 }, { 35069, 10, -4 }, { 4258, 10, -4 }, { 15489, 10, -4 }, { -8315, 10, -4 }, { 8795, 10, -4 }, { 1519, 10, -4 }, { -8374, 10, -4 }, { 3121, 10, -4 }, { 20169, 10, -4 }, { 13259, 10, -4 }, { -21499, 10, -4 }, { 21953, 10, -4 }, { -29077, 10, -4 }, { 17948, 10, -4 }, { 21169, 10, -4 }, { 1677, 10, -4 }, { 11748, 10, -4 }, { 20966, 10, -4 }, { 16712, 10, -4 }, { -27823, 10, -4 }, { -24902, 10, -4 }, { -42549, 10, -4 }, { 26032, 10, -4 }, { -41287, 10, -4 }, { -48533, 10, -4 }, { 20512, 10, -4 }, { 36065, 10, -4 }, { 25336, 10, -4 }, { 40193, 10, -4 }, { -68525, 10, -4 }, { 14142, 10, -4 }, { 2543, 10, -3 }, { 11715, 10, -4 }, { 321, 10, -4 }, { -7245, 10, -4 }, { -963, 10, -4 }, { 3111, 10, -4 }, { 29394, 10, -4 }, { 22442, 10, -4 }, { 10551, 10, -4 }, { 22086, 10, -4 }, { 31979, 10, -4 }, { 13687, 10, -4 }, { 29773, 10, -4 }, { 11253, 10, -4 }, { -2036, 10, -4 }, { 127, 10, -3 }, { 13248, 10, -4 }, { 30312, 10, -4 }, { 13159, 10, -4 }, { 25107, 10, -4 }, { 9062, 10, -4 }, { -22399, 10, -4 }, { -31687, 10, -4 }, { -16329, 10, -4 }, { -30006, 10, -4 }, { -47757, 10, -4 }, { -46059, 10, -4 }, { -8118, 10, -4 }, { 12662, 10, -4 }, { 40641, 10, -4 }, { 21359, 10, -4 }, { 47995, 10, -4 }, { -78802, 10, -4 }, { -64215, 10, -4 }, { -69121, 10, -4 } }, z { { 23956, 10, -4 }, { 16772, 10, -4 }, { -10219, 10, -4 }, { 827, 10, -3 }, { 8129, 10, -4 }, { 3028, 10, -4 }, { -1467, 10, -3 }, { 8032, 10, -4 }, { 13531, 10, -4 }, { 5306, 10, -4 }, { -4929, 10, -4 }, { 18911, 10, -4 }, { 6159, 10, -4 }, { 978, 10, -3 }, { -2712, 10, -4 }, { 20818, 10, -4 }, { 1232, 10, -4 }, { -6489, 10, -4 }, { -2, 10, -3 }, { 716, 10, -3 }, { -5338, 10, -4 }, { 24138, 10, -4 }, { -17998, 10, -4 }, { -8243, 10, -4 }, { -22824, 10, -4 }, { -1631, 10, -4 }, { 1863, 10, -4 }, { -3829, 10, -4 }, { -8605, 10, -4 }, { -5455, 10, -4 }, { -6514, 10, -4 }, { -19274, 10, -4 }, { -963, 10, -4 }, { -2187, 10, -3 }, { -4377, 10, -4 }, { -11125, 10, -4 }, { 24396, 10, -4 }, { 12564, 10, -4 }, { -12728, 10, -4 }, { -9101, 10, -4 }, { 16175, 10, -4 }, { 28497, 10, -4 }, { 3218, 10, -4 }, { 142, 10, -4 }, { -12065, 10, -4 }, { 28214, 10, -4 }, { 24682, 10, -4 }, { -9408, 10, -4 }, { -12703, 10, -4 }, { -6606, 10, -4 }, { 27896, 10, -4 }, { 31049, 10, -4 }, { -14764, 10, -4 }, { -25211, 10, -4 }, { -7044, 10, -4 }, { -2275, 10, -4 }, { -29851, 10, -4 }, { -26881, 10, -4 }, { -955, 10, -4 }, { -6643, 10, -4 }, { -57, 10, -4 }, { 11092, 10, -4 }, { -4472, 10, -4 }, { -7612, 10, -4 }, { 3309, 10, -3 }, { -25443, 10, -4 }, { 7401, 10, -4 }, { -30076, 10, -4 }, { 1261, 10, -4 }, { -14193, 10, -4 }, { -18867, 10, -4 }, { -1397, 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 "03967B7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1097788, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66146, 10, -3 } }, { urn { label 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}, { -1969, 10, -2 }, { 574, 10, -2 }, { -579, 10, -2 }, { 47, 10, -1 }, { -7, 10, -2 }, { -11, 10, -1 }, { 179, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1530748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3815, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 3, 12, 43, 41, 24, 11, 37, 38, 27, 46, 30, 8, 4, 6, 20, 2, 33, 28, 35, 39, 34, 29, 25, 19, 31, 21, 5, 23, 17, 45, 22, 15, 40, 18, 16, 26, 32, 14, 36, 9, 10, 13, 42, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.68", "10 -0.18", "13 -0.33", "14 0.45", "15 0.3", "16 0.3", "18 0.05", "19 -0.15", "2 -0.57", "20 0.58", "21 0.41", "22 0.28", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.14", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.16", "35 0.16", "36 0.28", "4 -0.81", "5 -0.66", "59 0.15", "6 0.05", "63 0.15", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.18", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 18 23 24 25 rings", "5 6 10 13 17 19 rings", "6 17 19 26 28 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings", "6 7 29 32 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }