PC-Compounds ::= { { id { id cid 72678240 }, 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 }, 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, 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, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 55, 22, 27, 30, 9, 10, 14, 12, 18, 22, 17, 20, 24, 22, 28, 54, 9, 10, 12, 13, 32, 33, 34, 35, 14, 15, 16, 36, 37, 38, 17, 19, 39, 40, 16, 41, 42, 43, 44, 18, 21, 45, 20, 23, 25, 46, 47, 26, 48, 49, 50, 51, 27, 52, 27, 53, 29, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 45, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -34336, 10, -4 }, { -39738, 10, -4 }, { 52679, 10, -4 }, { 9769, 10, -4 }, { -22797, 10, -4 }, { 5005, 10, -4 }, { -42926, 10, -4 }, { -1311, 10, -4 }, { -2381, 10, -4 }, { 7849, 10, -4 }, { 20045, 10, -4 }, { -14328, 10, -4 }, { 5247, 10, -4 }, { 7795, 10, -4 }, { 31672, 10, -4 }, { 23234, 10, -4 }, { -2835, 10, -4 }, { -17543, 10, -4 }, { 18488, 10, -4 }, { 18033, 10, -4 }, { -20838, 10, -4 }, { -35454, 10, -4 }, { 30901, 10, -4 }, { 401, 10, -4 }, { 29323, 10, -4 }, { 42264, 10, -4 }, { 4147, 10, -3 }, { -56112, 10, -4 }, { -557, 10, -2 }, { 51214, 10, -4 }, { -49089, 10, -4 }, { -11541, 10, -4 }, { -1283, 10, -4 }, { 17024, 10, -4 }, { 2775, 10, -4 }, { 22234, 10, -4 }, { -19565, 10, -4 }, { -1231, 10, -3 }, { -778, 10, -4 }, { 5508, 10, -4 }, { 41642, 10, -4 }, { 30805, 10, -4 }, { 16721, 10, -4 }, { 27557, 10, -4 }, { -2201, 10, -3 }, { -14732, 10, -4 }, { -19536, 10, -4 }, { 31887, 10, -4 }, { 5336, 10, -4 }, { -10361, 10, -4 }, { 2969, 10, -4 }, { 28167, 10, -4 }, { 51787, 10, -4 }, { -39859, 10, -4 }, { -36283, 10, -4 }, { -61134, 10, -4 }, { -61801, 10, -4 }, { -50286, 10, -4 }, { -65938, 10, -4 }, { 61089, 10, -4 }, { 48128, 10, -4 }, { 44563, 10, -4 }, { -49559, 10, -4 }, { -5416, 10, -3 }, { -38546, 10, -4 } }, y { { 2634, 10, -3 }, { -15276, 10, -4 }, { 28563, 10, -4 }, { -27447, 10, -4 }, { 342, 10, -4 }, { 24516, 10, -4 }, { 6072, 10, -4 }, { -11291, 10, -4 }, { -20318, 10, -4 }, { -22434, 10, -4 }, { -4922, 10, -3 }, { -9609, 10, -4 }, { 2577, 10, -4 }, { -41884, 10, -4 }, { -50872, 10, -4 }, { -62757, 10, -4 }, { 13697, 10, -4 }, { 14298, 10, -4 }, { 6546, 10, -4 }, { 20471, 10, -4 }, { 22174, 10, -4 }, { -3778, 10, -4 }, { 85, 10, -4 }, { 38183, 10, -4 }, { 28127, 10, -4 }, { 7634, 10, -4 }, { 21449, 10, -4 }, { 348, 10, -3 }, { -1223, 10, -4 }, { 42685, 10, -4 }, { 8873, 10, -4 }, { -26359, 10, -4 }, { -15247, 10, -4 }, { -19127, 10, -4 }, { -2929, 10, -3 }, { -47729, 10, -4 }, { -19167, 10, -4 }, { -5912, 10, -4 }, { -45256, 10, -4 }, { -44642, 10, -4 }, { -50271, 10, -4 }, { -47016, 10, -4 }, { -66855, 10, -4 }, { -70142, 10, -4 }, { 19134, 10, -4 }, { 31158, 10, -4 }, { 16123, 10, -4 }, { -10671, 10, -4 }, { 42758, 10, -4 }, { 38492, 10, -4 }, { 43568, 10, -4 }, { 38843, 10, -4 }, { 2556, 10, -4 }, { 15695, 10, -4 }, { 3124, 10, -3 }, { -4021, 10, -4 }, { 12806, 10, -4 }, { -10733, 10, -4 }, { -3085, 10, -4 }, { 46731, 10, -4 }, { 4734, 10, -3 }, { 4528, 10, -3 }, { 5335, 10, -4 }, { 18562, 10, -4 }, { 10357, 10, -4 } }, z { { 19186, 10, -4 }, { 4941, 10, -4 }, { -8139, 10, -4 }, { -1004, 10, -4 }, { 8202, 10, -4 }, { 18, 10, -2 }, { -286, 10, -3 }, { 7146, 10, -4 }, { -5454, 10, -4 }, { 12769, 10, -4 }, { 2834, 10, -4 }, { 15134, 10, -4 }, { 4445, 10, -4 }, { -1576, 10, -4 }, { -6557, 10, -4 }, { -2884, 10, -4 }, { 4677, 10, -4 }, { 7242, 10, -4 }, { 1326, 10, -4 }, { -246, 10, -4 }, { 19909, 10, -4 }, { 3512, 10, -4 }, { -451, 10, -4 }, { 431, 10, -4 }, { -3411, 10, -4 }, { -3616, 10, -4 }, { -5061, 10, -4 }, { -8184, 10, -4 }, { -22675, 10, -4 }, { -9486, 10, -4 }, { -3195, 10, -3 }, { -5906, 10, -4 }, { -15102, 10, -4 }, { 17741, 10, -4 }, { 19696, 10, -4 }, { 13349, 10, -4 }, { 16181, 10, -4 }, { 25256, 10, -4 }, { 4404, 10, -4 }, { -11958, 10, -4 }, { -237, 10, -3 }, { -16641, 10, -4 }, { -10503, 10, -4 }, { 3758, 10, -4 }, { -1476, 10, -4 }, { 2108, 10, -3 }, { 28945, 10, -4 }, { 588, 10, -4 }, { -8186, 10, -4 }, { -1322, 10, -4 }, { 9586, 10, -4 }, { -4396, 10, -4 }, { -4947, 10, -4 }, { -3134, 10, -4 }, { 27356, 10, -4 }, { -1979, 10, -4 }, { -7382, 10, -4 }, { -2336, 10, -3 }, { -26115, 10, -4 }, { -11941, 10, -4 }, { -63, 10, -4 }, { -17793, 10, -4 }, { -42299, 10, -4 }, { -31451, 10, -4 }, { -29413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FB6000000003" }, { 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 { 849017, 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 { 61079, 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 { "10411042 1 17400097274350984954", "10622 236 17913750757844835383", "10940486 97 17480300072060108449", "11069576 57 18269818862019557311", "11135609 187 18337954592602624065", "11135926 11 18410293610134800137", "11445158 3 17536910967144143473", "11477941 20 17620483407131051470", "11488393 25 18189883241198096727", "11578080 2 17095805391571087239", "11763715 3 17617950127692247334", "12553582 1 17541947485944090211", "12969540 114 18264761224295476805", "13009979 54 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18049161069134282195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60043, 10, -2 }, { 1, 10, 1 }, { 751, 10, -2 }, { 168, 10, -2 }, { 834, 10, -2 }, { 1087, 10, -2 }, { -71, 10, -2 }, { -583, 10, -2 }, { -653, 10, -2 }, { -1334, 10, -2 }, { -103, 10, -2 }, { 312, 10, -2 }, { -69, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1282012, 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 { 3376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 23, 16, 25, 15, 18, 17, 24, 20, 28, 13, 12, 9, 10, 22, 21, 11, 14, 4, 7, 27, 8, 6, 19, 26, 29, 1, 5, 2 } } } } }, 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 0.21", "11 -0.19", "12 0.3", "13 -0.16", "14 0.37", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "27 0.08", "28 0.3", "3 -0.36", "30 0.28", "36 0.1", "4 -0.69", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "48 0.15", "5 -0.66", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 0.05", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 98, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 cation", "1 6 cation", "1 7 donor", "4 4 8 9 10 rings", "5 6 13 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 5 8 12 13 17 18 rings" } } }, count { heavy-atom 31, 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 2 } } }