PC-Compounds ::= { { id { id cid 70691673 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 30, 31 }, aid2 { 5, 6, 7, 13, 14, 17, 15, 55, 16, 56, 23, 14, 27, 30, 18, 29, 53, 28, 30, 27, 31, 29, 31, 58, 59, 15, 32, 16, 33, 17, 34, 23, 35, 19, 20, 36, 21, 37, 38, 22, 39, 40, 24, 41, 42, 25, 43, 44, 45, 46, 26, 47, 48, 26, 49, 50, 51, 52, 28, 29, 54, 57 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 2, top 8, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 17, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 23, below 35, 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 }, conformers { { x { { 56067, 10, -4 }, { 35768, 10, -4 }, { 24165, 10, -4 }, { 48389, 10, -4 }, { 52794, 10, -4 }, { 68748, 10, -4 }, { 44146, 10, -4 }, { 12013, 10, -4 }, { -32253, 10, -4 }, { -2466, 10, -4 }, { -3414, 10, -4 }, { -26553, 10, -4 }, { 58134, 10, -4 }, { 25248, 10, -4 }, { 29929, 10, -4 }, { 44943, 10, -4 }, { 47706, 10, -4 }, { -46542, 10, -4 }, { -53148, 10, -4 }, { -51581, 10, -4 }, { -67965, 10, -4 }, { -53897, 10, -4 }, { 50471, 10, -4 }, { -77792, 10, -4 }, { -6857, 10, -3 }, { -75422, 10, -4 }, { -388, 10, -4 }, { -9224, 10, -4 }, { -22765, 10, -4 }, { 10246, 10, -4 }, { -16786, 10, -4 }, { 238, 10, -2 }, { 27515, 10, -4 }, { 50521, 10, -4 }, { 55865, 10, -4 }, { -48164, 10, -4 }, { -47927, 10, -4 }, { -51462, 10, -4 }, { -44385, 10, -4 }, { -60681, 10, -4 }, { -70898, 10, -4 }, { -69313, 10, -4 }, { -50309, 10, -4 }, { -47829, 10, -4 }, { 41903, 10, -4 }, { 59285, 10, -4 }, { -87774, 10, -4 }, { -7833, 10, -3 }, { -74367, 10, -4 }, { -6906, 10, -3 }, { -85265, 10, -4 }, { -70102, 10, -4 }, { -29064, 10, -4 }, { 18516, 10, -4 }, { 28486, 10, -4 }, { 58028, 10, -4 }, { -2018, 10, -3 }, { 49753, 10, -4 }, { 66461, 10, -4 } }, y { { -29784, 10, -4 }, { 7018, 10, -4 }, { 31594, 10, -4 }, { 32431, 10, -4 }, { -14505, 10, -4 }, { -29738, 10, -4 }, { -34897, 10, -4 }, { 8031, 10, -4 }, { -4122, 10, -4 }, { -8865, 10, -4 }, { 26482, 10, -4 }, { 18729, 10, -4 }, { -38492, 10, -4 }, { 15306, 10, -4 }, { 19452, 10, -4 }, { 20356, 10, -4 }, { 8719, 10, -4 }, { -1683, 10, -4 }, { -14719, 10, -4 }, { 4423, 10, -4 }, { -13829, 10, -4 }, { -5489, 10, -4 }, { -4354, 10, -4 }, { -10358, 10, -4 }, { -9099, 10, -4 }, { -17589, 10, -4 }, { 13553, 10, -4 }, { 2913, 10, -4 }, { 5866, 10, -4 }, { -5448, 10, -4 }, { 28098, 10, -4 }, { 23854, 10, -4 }, { 11663, 10, -4 }, { 20072, 10, -4 }, { 10847, 10, -4 }, { 5684, 10, -4 }, { -1813, 10, -3 }, { -22741, 10, -4 }, { 11897, 10, -4 }, { 10214, 10, -4 }, { -2359, 10, -3 }, { -6658, 10, -4 }, { -715, 10, -4 }, { -14535, 10, -4 }, { -7322, 10, -4 }, { -3348, 10, -4 }, { -13162, 10, -4 }, { 476, 10, -4 }, { 67, 10, -4 }, { -14704, 10, -4 }, { -20333, 10, -4 }, { -27055, 10, -4 }, { -13536, 10, -4 }, { -12265, 10, -4 }, { 3402, 10, -3 }, { 32392, 10, -4 }, { 38283, 10, -4 }, { -3978, 10, -3 }, { -36207, 10, -4 } }, z { { 1354, 10, -4 }, { -9198, 10, -4 }, { 14452, 10, -4 }, { 1421, 10, -4 }, { -3543, 10, -4 }, { 8416, 10, -4 }, { 7872, 10, -4 }, { -3681, 10, -4 }, { -4772, 10, -4 }, { -2325, 10, -4 }, { -708, 10, -3 }, { -7467, 10, -4 }, { -1327, 10, -3 }, { -3837, 10, -4 }, { 10074, 10, -4 }, { 8199, 10, -4 }, { -1234, 10, -4 }, { -597, 10, -3 }, { -10546, 10, -4 }, { 7188, 10, -4 }, { -14106, 10, -4 }, { 18641, 10, -4 }, { 6064, 10, -4 }, { -2927, 10, -4 }, { 21061, 10, -4 }, { 1033, 10, -3 }, { -5175, 10, -4 }, { -4303, 10, -4 }, { -5525, 10, -4 }, { -2, 10, -1 }, { -8114, 10, -4 }, { -10552, 10, -4 }, { 17411, 10, -4 }, { 17603, 10, -4 }, { -8236, 10, -4 }, { -13956, 10, -4 }, { -19607, 10, -4 }, { -3274, 10, -4 }, { 10768, 10, -4 }, { 5309, 10, -4 }, { -182, 10, -2 }, { -22299, 10, -4 }, { 27861, 10, -4 }, { 17499, 10, -4 }, { 12206, 10, -4 }, { 12485, 10, -4 }, { -6564, 10, -4 }, { -1486, 10, -4 }, { 22731, 10, -4 }, { 30489, 10, -4 }, { 14358, 10, -4 }, { 8885, 10, -4 }, { -2748, 10, -4 }, { -558, 10, -4 }, { 22818, 10, -4 }, { 133, 10, -4 }, { -9674, 10, -4 }, { -19083, 10, -4 }, { -1885, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436AB5900000001" }, { 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 { 700337, 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 { 81832, 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 { "117089 54 18123474878402906934", "11796584 16 16298659594872905249", "12120059 9 17969484061506020843", "12236239 1 17845657079465989029", "12422481 6 18060417975989094167", "12623949 98 18412549786688907342", "13533116 47 18413105078541565978", "13540713 4 18263061259260681252", "13782708 43 18335422326748935502", "14347332 77 18337104558275547596", "14598715 104 13398639316724830811", "14849402 71 17700698634407205057", "15183329 4 17917998308295198543", "15328684 2 17275117110888735819", "17492 89 18338509738921650172", "20715895 44 10231751185087759938", "21130935 74 18340769347065208723", "21682296 61 18408605838343047583", "2303208 19 18040434391093547167", "23522609 53 18196684897437898109", "23559900 14 17821734944064823734", "23569914 152 17399476102221975847", "23569943 247 18338514141110856211", "25269216 80 14346090715609647091", "34797466 226 16660645197402831581", "4073 2 18123748913767318674", "4408954 64 14116125535215644622", "50009960 94 17679841753468679578", "5104073 3 18201718423072615080", "513202 73 18408882898214769037", "86090 222 17894634746972782258", "9962374 69 18338504327125999470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57671, 10, -2 }, { 214, 10, -1 }, { 392, 10, -2 }, { 138, 10, -2 }, { 1733, 10, -2 }, { 135, 10, -2 }, { 46, 10, -2 }, { 1821, 10, -2 }, { 425, 10, -2 }, { -926, 10, -2 }, { 1, 10, -2 }, { 19, 10, -1 }, { 24, 10, -2 }, { 111, 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 { 1201776, 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 { 3276, 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 { 1, 42, 34, 18, 44, 141, 38, 51, 94, 121, 66, 77, 114, 112, 20, 36, 96, 48, 41, 82, 93, 119, 105, 68, 88, 126, 136, 89, 74, 110, 92, 63, 102, 23, 39, 127, 133, 90, 116, 118, 80, 56, 37, 123, 106, 107, 95, 52, 87, 60, 17, 32, 134, 104, 43, 15, 131, 130, 139, 81, 19, 113, 29, 120, 97, 49, 67, 73, 27, 129, 99, 103, 59, 83, 13, 91, 40, 57, 101, 71, 10, 55, 111, 85, 69, 79, 128, 16, 54, 14, 64, 124, 132, 24, 109, 138, 33, 76, 65, 30, 12, 46, 47, 75, 122, 50, 117, 108, 58, 31, 21, 6, 28, 78, 53, 125, 98, 135, 86, 25, 61, 72, 137, 5, 8, 26, 35, 70, 115, 22, 45, 11, 2, 62, 7, 100, 9, 4, 84, 140, 3 } } } } }, 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 { "31", "1 1.62", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.98", "14 0.54", "15 0.28", "16 0.28", "17 0.28", "18 0.37", "2 -0.56", "23 0.28", "27 0.11", "28 0.23", "29 0.41", "3 -0.68", "30 0.04", "31 0.47", "4 -0.68", "5 -0.46", "53 0.4", "54 0.15", "55 0.4", "56 0.4", "57 0.15", "58 0.42", "59 0.42", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.87" } }, { 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 { 86, 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 { "16", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 11 12 31 cation", "3 8 10 30 cation", "3 8 11 27 cation", "5 2 14 15 16 17 rings", "5 8 10 27 28 30 rings", "6 11 12 27 28 29 31 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }