PC-Compounds ::= { { id { id cid 53382710 }, 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, 73, 74, 75 }, element { s, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 24, 36, 13, 31, 18, 28, 26, 27, 23, 30, 12, 14, 17, 15, 23, 29, 30, 32, 71, 24, 37, 12, 13, 16, 38, 39, 40, 15, 41, 18, 19, 42, 43, 44, 45, 46, 47, 24, 48, 49, 50, 51, 52, 53, 54, 21, 22, 30, 55, 26, 56, 57, 27, 58, 59, 25, 28, 33, 60, 61, 62, 63, 34, 64, 65, 66, 67, 68, 69, 33, 35, 70, 35, 72, 73, 37, 74, 75 }, order { single, single, single, single, single, single, single, single, double, double, 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, 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, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 11, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 19, bottom 18, below 42, parity counterclockwise, 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, 73, 74, 75 }, conformers { { x { { -69339, 10, -4 }, { -25049, 10, -4 }, { -9281, 10, -4 }, { 86939, 10, -4 }, { 6949, 10, -4 }, { 49645, 10, -4 }, { -39387, 10, -4 }, { -2073, 10, -4 }, { 42482, 10, -4 }, { -64483, 10, -4 }, { -248, 10, -2 }, { -31829, 10, -4 }, { -17235, 10, -4 }, { -32696, 10, -4 }, { -3161, 10, -4 }, { -35146, 10, -4 }, { -52994, 10, -4 }, { -18666, 10, -4 }, { -41058, 10, -4 }, { 64601, 10, -4 }, { 70999, 10, -4 }, { 73905, 10, -4 }, { 5131, 10, -4 }, { -61896, 10, -4 }, { 10847, 10, -4 }, { 77797, 10, -4 }, { 80366, 10, -4 }, { 3218, 10, -4 }, { -7842, 10, -4 }, { 51494, 10, -4 }, { -21934, 10, -4 }, { 2944, 10, -3 }, { 23948, 10, -4 }, { 8854, 10, -4 }, { 21915, 10, -4 }, { -76691, 10, -4 }, { -72969, 10, -4 }, { -17545, 10, -4 }, { -24808, 10, -4 }, { -38524, 10, -4 }, { -15435, 10, -4 }, { -31615, 10, -4 }, { 1814, 10, -4 }, { 2836, 10, -4 }, { -30317, 10, -4 }, { -39661, 10, -4 }, { -42979, 10, -4 }, { -58211, 10, -4 }, { -52825, 10, -4 }, { -15632, 10, -4 }, { -18815, 10, -4 }, { -35221, 10, -4 }, { -49765, 10, -4 }, { -44424, 10, -4 }, { 62615, 10, -4 }, { 63687, 10, -4 }, { 78662, 10, -4 }, { 81885, 10, -4 }, { 68681, 10, -4 }, { 83561, 10, -4 }, { 70687, 10, -4 }, { 7303, 10, -3 }, { 87906, 10, -4 }, { -18731, 10, -4 }, { -474, 10, -3 }, { -4561, 10, -4 }, { -28506, 10, -4 }, { -23862, 10, -4 }, { -11619, 10, -4 }, { 29195, 10, -4 }, { 45733, 10, -4 }, { 341, 10, -3 }, { 26138, 10, -4 }, { -83164, 10, -4 }, { -76184, 10, -4 } }, y { { 12272, 10, -4 }, { 29442, 10, -4 }, { -17893, 10, -4 }, { 807, 10, -3 }, { -67, 10, -3 }, { 8907, 10, -4 }, { -11342, 10, -4 }, { 1421, 10, -3 }, { -9833, 10, -4 }, { -565, 10, -3 }, { 6437, 10, -4 }, { 1178, 10, -4 }, { 19845, 10, -4 }, { -23704, 10, -4 }, { 18853, 10, -4 }, { 8207, 10, -4 }, { -9888, 10, -4 }, { -25973, 10, -4 }, { -36268, 10, -4 }, { -992, 10, -4 }, { 12764, 10, -4 }, { -10584, 10, -4 }, { 2886, 10, -4 }, { -2147, 10, -4 }, { -5877, 10, -4 }, { 17774, 10, -4 }, { -4039, 10, -4 }, { -16493, 10, -4 }, { 2277, 10, -3 }, { 109, 10, -4 }, { 42685, 10, -4 }, { -11969, 10, -4 }, { -362, 10, -3 }, { -24805, 10, -4 }, { -22502, 10, -4 }, { 1414, 10, -3 }, { 3698, 10, -4 }, { -925, 10, -4 }, { -77, 10, -4 }, { 9155, 10, -4 }, { 23689, 10, -4 }, { -22962, 10, -4 }, { 28613, 10, -4 }, { 1248, 10, -3 }, { 12086, 10, -4 }, { -1336, 10, -4 }, { 153, 10, -2 }, { -1943, 10, -3 }, { -5662, 10, -4 }, { -36433, 10, -4 }, { -23681, 10, -4 }, { -45402, 10, -4 }, { -37243, 10, -4 }, { -36349, 10, -4 }, { -506, 10, -3 }, { 20142, 10, -4 }, { 11857, 10, -4 }, { -13556, 10, -4 }, { -19724, 10, -4 }, { 26795, 10, -4 }, { 2053, 10, -3 }, { -1994, 10, -4 }, { -10755, 10, -4 }, { 22004, 10, -4 }, { 33113, 10, -4 }, { 19793, 10, -4 }, { 49505, 10, -4 }, { 44026, 10, -4 }, { 4538, 10, -3 }, { 4688, 10, -4 }, { -16436, 10, -4 }, { -33211, 10, -4 }, { -29098, 10, -4 }, { 22497, 10, -4 }, { 2426, 10, -4 } }, z { { 4191, 10, -4 }, { 1347, 10, -4 }, { 8462, 10, -4 }, { 249, 10, -3 }, { 30196, 10, -4 }, { 2169, 10, -4 }, { 2619, 10, -4 }, { 14457, 10, -4 }, { -10216, 10, -4 }, { -13795, 10, -4 }, { -771, 10, -3 }, { 507, 10, -3 }, { -567, 10, -3 }, { 7586, 10, -4 }, { 518, 10, -4 }, { -19018, 10, -4 }, { 7964, 10, -4 }, { 142, 10, -3 }, { 4473, 10, -4 }, { -13408, 10, -4 }, { -15269, 10, -4 }, { -5988, 10, -4 }, { 18559, 10, -4 }, { -1392, 10, -4 }, { 8217, 10, -4 }, { -2567, 10, -4 }, { 617, 10, -3 }, { 3152, 10, -4 }, { 24778, 10, -4 }, { -6178, 10, -4 }, { -2746, 10, -4 }, { -5744, 10, -4 }, { 395, 10, -3 }, { -6529, 10, -4 }, { -10975, 10, -4 }, { -1119, 10, -3 }, { -19395, 10, -4 }, { -11304, 10, -4 }, { 13349, 10, -4 }, { 8533, 10, -4 }, { -15824, 10, -4 }, { 18496, 10, -4 }, { 324, 10, -4 }, { -6029, 10, -4 }, { -28061, 10, -4 }, { -2185, 10, -3 }, { -16202, 10, -4 }, { 8999, 10, -4 }, { 18101, 10, -4 }, { 2702, 10, -4 }, { -931, 10, -3 }, { 6106, 10, -4 }, { 11019, 10, -4 }, { -5954, 10, -4 }, { -23415, 10, -4 }, { -18767, 10, -4 }, { -23079, 10, -4 }, { -12915, 10, -4 }, { -2947, 10, -4 }, { -4881, 10, -4 }, { 5282, 10, -4 }, { 14053, 10, -4 }, { 10401, 10, -4 }, { 2442, 10, -3 }, { 23045, 10, -4 }, { 34773, 10, -4 }, { 2728, 10, -4 }, { -13438, 10, -4 }, { -365, 10, -4 }, { 8454, 10, -4 }, { -17246, 10, -4 }, { -10717, 10, -4 }, { -18521, 10, -4 }, { -13425, 10, -4 }, { -29643, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8E3600000001" }, { 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 { 1187341, 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 { 55825, 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 { "10076449 9 17560798832066855941", "11505856 67 17981037519264394797", "12788726 201 18261664875688496681", "13726171 33 17532645738333446909", "13811026 1 18409167676227116996", "13911987 19 17989211451354285158", "13914758 101 16660644055521551606", "13947920 24 18333449820427329117", "14251764 18 9583516516766905604", "150020 25 18343587352380082884", "15150948 74 15913323577186474388", "15183329 4 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-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 { 1483998, 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 { 4101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 149, 116, 27, 37, 32, 90, 123, 144, 140, 146, 44, 111, 139, 54, 110, 68, 64, 38, 73, 83, 31, 15, 49, 43, 58, 12, 131, 25, 79, 85, 93, 60, 135, 100, 114, 118, 141, 91, 106, 71, 126, 57, 103, 33, 130, 14, 18, 74, 89, 8, 134, 62, 138, 9, 11, 23, 17, 67, 133, 29, 26, 129, 112, 75, 4, 136, 22, 80, 148, 52, 40, 88, 117, 124, 132, 34, 46, 39, 77, 127, 84, 121, 61, 41, 143, 66, 145, 115, 35, 19, 42, 87, 48, 105, 50, 30, 86, 137, 24, 142, 104, 55, 36, 108, 13, 5, 101, 92, 113, 63, 119, 97, 53, 3, 99, 72, 6, 96, 78, 65, 125, 69, 59, 28, 56, 81, 10, 16, 128, 122, 109, 47, 147, 51, 98, 20, 76, 120, 94, 95, 82, 2, 102, 70, 107, 21, 45 } } } } }, 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 -0.08", "10 -0.57", "12 0.27", "13 0.28", "14 0.27", "15 0.3", "17 0.45", "18 0.28", "2 -0.56", "20 0.06", "23 0.54", "24 0.2", "25 0.09", "26 0.28", "27 0.28", "28 0.08", "29 0.3", "3 -0.36", "30 0.57", "31 0.28", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.11", "37 0.08", "4 -0.56", "5 -0.57", "6 -0.57", "7 -0.81", "70 0.15", "71 0.37", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.66", "9 -0.55" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 10 24 36 37 rings", "6 25 28 32 33 34 35 rings", "6 4 20 21 22 26 27 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }