PC-Compounds ::= { { id { id cid 49839932 }, 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 { s, f, f, f, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41 }, aid2 { 20, 27, 31, 31, 31, 36, 12, 20, 47, 15, 16, 19, 17, 18, 21, 20, 26, 27, 33, 30, 36, 68, 13, 14, 42, 14, 43, 44, 45, 46, 17, 48, 49, 18, 50, 51, 52, 53, 54, 55, 22, 56, 57, 23, 58, 59, 24, 25, 60, 61, 62, 28, 31, 29, 63, 27, 32, 30, 64, 30, 65, 34, 66, 34, 35, 67, 38, 39, 37, 38, 40, 69, 41, 70, 41, 71, 72 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 { { 72769, 10, -4 }, { -28289, 10, -4 }, { -47619, 10, -4 }, { -45752, 10, -4 }, { -7958, 10, -4 }, { 86732, 10, -4 }, { -64081, 10, -4 }, { -81171, 10, -4 }, { 69795, 10, -4 }, { 52829, 10, -4 }, { -6537, 10, -4 }, { 91385, 10, -4 }, { 84448, 10, -4 }, { 98243, 10, -4 }, { -65589, 10, -4 }, { -76258, 10, -4 }, { -68984, 10, -4 }, { -79662, 10, -4 }, { -60873, 10, -4 }, { 76774, 10, -4 }, { -84398, 10, -4 }, { -46444, 10, -4 }, { -97388, 10, -4 }, { -36307, 10, -4 }, { -43279, 10, -4 }, { 60498, 10, -4 }, { 60734, 10, -4 }, { -23007, 10, -4 }, { -29978, 10, -4 }, { -19842, 10, -4 }, { -39455, 10, -4 }, { 51049, 10, -4 }, { 43957, 10, -4 }, { 42631, 10, -4 }, { 35365, 10, -4 }, { -149, 10, -3 }, { 13252, 10, -4 }, { 21533, 10, -4 }, { 40919, 10, -4 }, { 18806, 10, -4 }, { 32639, 10, -4 }, { 95176, 10, -4 }, { 83386, 10, -4 }, { 76235, 10, -4 }, { 99275, 10, -4 }, { 106467, 10, -4 }, { 91533, 10, -4 }, { -73408, 10, -4 }, { -56265, 10, -4 }, { -74765, 10, -4 }, { -84733, 10, -4 }, { -60496, 10, -4 }, { -70456, 10, -4 }, { -88985, 10, -4 }, { -71888, 10, -4 }, { -67496, 10, -4 }, { -62849, 10, -4 }, { -76337, 10, -4 }, { -85684, 10, -4 }, { -100731, 10, -4 }, { -105377, 10, -4 }, { -9625, 10, -3 }, { -51071, 10, -4 }, { -1504, 10, -3 }, { -28341, 10, -4 }, { 50318, 10, -4 }, { 35293, 10, -4 }, { -2, 10, -4 }, { 1749, 10, -3 }, { 51676, 10, -4 }, { 12535, 10, -4 }, { 36963, 10, -4 } }, y { { -5708, 10, -4 }, { -142, 10, -2 }, { -5522, 10, -4 }, { -18953, 10, -4 }, { 39722, 10, -4 }, { -26668, 10, -4 }, { -6174, 10, -4 }, { -2189, 10, -3 }, { -17984, 10, -4 }, { 10488, 10, -4 }, { 21443, 10, -4 }, { -3768, 10, -3 }, { -50985, 10, -4 }, { -49806, 10, -4 }, { -2951, 10, -4 }, { -12575, 10, -4 }, { -15507, 10, -4 }, { -25123, 10, -4 }, { 5814, 10, -4 }, { -17868, 10, -4 }, { -33868, 10, -4 }, { 9812, 10, -4 }, { -40144, 10, -4 }, { 2893, 10, -4 }, { 20609, 10, -4 }, { -7725, 10, -4 }, { -3, 10, -3 }, { 6773, 10, -4 }, { 24491, 10, -4 }, { 17573, 10, -4 }, { -871, 10, -3 }, { -4261, 10, -4 }, { 13353, 10, -4 }, { 6548, 10, -4 }, { 24619, 10, -4 }, { 31932, 10, -4 }, { 33759, 10, -4 }, { 22897, 10, -4 }, { 37202, 10, -4 }, { 46342, 10, -4 }, { 48063, 10, -4 }, { -33882, 10, -4 }, { -55961, 10, -4 }, { -52626, 10, -4 }, { -50662, 10, -4 }, { -54005, 10, -4 }, { -25652, 10, -4 }, { 4614, 10, -4 }, { 1111, 10, -4 }, { -15565, 10, -4 }, { -559, 10, -3 }, { -22477, 10, -4 }, { -12558, 10, -4 }, { -29025, 10, -4 }, { -32735, 10, -4 }, { 14153, 10, -4 }, { 4288, 10, -4 }, { -413, 10, -2 }, { -31097, 10, -4 }, { -47608, 10, -4 }, { -3271, 10, -3 }, { -45386, 10, -4 }, { 2609, 10, -3 }, { 1433, 10, -4 }, { 32936, 10, -4 }, { -9825, 10, -4 }, { 9436, 10, -4 }, { 16071, 10, -4 }, { 12902, 10, -4 }, { 38751, 10, -4 }, { 54947, 10, -4 }, { 57864, 10, -4 } }, z { { -16471, 10, -4 }, { 28, 10, -1 }, { 32875, 10, -4 }, { 15949, 10, -4 }, { -12647, 10, -4 }, { -7919, 10, -4 }, { 786, 10, -4 }, { -1644, 10, -3 }, { 611, 10, -3 }, { -8692, 10, -4 }, { 2077, 10, -4 }, { 947, 10, -4 }, { 1164, 10, -4 }, { -4627, 10, -4 }, { -13456, 10, -4 }, { 5913, 10, -4 }, { -21561, 10, -4 }, { -22, 10, -2 }, { 8509, 10, -4 }, { -504, 10, -3 }, { -24168, 10, -4 }, { 6919, 10, -4 }, { -194, 10, -2 }, { 1355, 10, -3 }, { -1325, 10, -4 }, { 5779, 10, -4 }, { -5805, 10, -4 }, { 11937, 10, -4 }, { -2936, 10, -4 }, { 3695, 10, -4 }, { 22412, 10, -4 }, { 15599, 10, -4 }, { 1101, 10, -4 }, { 13108, 10, -4 }, { -183, 10, -3 }, { -5727, 10, -4 }, { -5183, 10, -4 }, { -2345, 10, -4 }, { -4154, 10, -4 }, { -7507, 10, -4 }, { -6995, 10, -4 }, { 10379, 10, -4 }, { 10723, 10, -4 }, { -5701, 10, -4 }, { -15373, 10, -4 }, { 1031, 10, -4 }, { -1683, 10, -3 }, { -14985, 10, -4 }, { -17528, 10, -4 }, { 16361, 10, -4 }, { 5681, 10, -4 }, { -21293, 10, -4 }, { -32022, 10, -4 }, { 2012, 10, -4 }, { -686, 10, -4 }, { 5778, 10, -4 }, { 19187, 10, -4 }, { -23729, 10, -4 }, { -34704, 10, -4 }, { -26693, 10, -4 }, { -18447, 10, -4 }, { -9862, 10, -4 }, { -6558, 10, -4 }, { 17061, 10, -4 }, { -9479, 10, -4 }, { 24886, 10, -4 }, { 20575, 10, -4 }, { 7702, 10, -4 }, { -962, 10, -4 }, { -3758, 10, -4 }, { -968, 10, -3 }, { -8785, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F87F3C00000001" }, { 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 { 1084676, 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 { 6099, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1709011, 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 { 4387, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 115, 93, 117, 121, 109, 75, 38, 65, 57, 99, 33, 66, 19, 87, 73, 23, 97, 96, 28, 126, 31, 85, 64, 24, 116, 86, 39, 76, 84, 118, 21, 92, 50, 106, 119, 47, 40, 55, 127, 42, 101, 18, 102, 122, 71, 125, 4, 74, 79, 53, 111, 60, 16, 9, 123, 103, 45, 26, 104, 80, 89, 88, 25, 63, 112, 10, 94, 78, 36, 3, 70, 83, 49, 95, 13, 8, 52, 51, 32, 54, 69, 124, 20, 108, 7, 12, 58, 11, 114, 105, 15, 120, 56, 90, 35, 61, 68, 107, 62, 22, 43, 6, 67, 59, 110, 29, 77, 14, 5, 37, 113, 81, 17, 46, 98, 2, 91, 100, 82, 30, 44, 27, 41, 34, 48 } } } } }, 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 { "55", "1 -0.08", "10 -0.57", "11 -0.55", "12 0.07", "13 -0.2", "14 -0.2", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "19 0.41", "2 -0.34", "20 0.46", "21 0.27", "22 -0.14", "24 -0.14", "25 -0.15", "26 0.23", "27 0.3", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.12", "31 1.16", "32 -0.15", "33 0.31", "34 -0.15", "36 0.54", "37 0.09", "38 -0.15", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.15", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "47 0.4", "5 -0.57", "6 -0.65", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.37", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "8 -0.81", "9 -0.57" } }, { 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 { 118, 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 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 8 cation", "3 6 9 20 cation", "5 1 9 20 26 27 rings", "6 10 26 27 32 33 34 rings", "6 22 24 25 28 29 30 rings", "6 35 37 38 39 40 41 rings", "6 7 8 15 16 17 18 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }