PC-Compounds ::= { { id { id cid 66747647 }, 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, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 35 }, aid2 { 17, 50, 17, 18, 31, 65, 12, 17, 48, 13, 18, 49, 22, 25, 55, 26, 28, 56, 25, 28, 25, 35, 12, 14, 15, 16, 13, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 19, 20, 21, 22, 51, 23, 52, 24, 24, 53, 54, 27, 29, 30, 32, 33, 31, 57, 34, 58, 34, 59, 60, 61, 35, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 11, bottom 13, below 36, 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 { { -11593, 10, -4 }, { -18774, 10, -4 }, { -17556, 10, -4 }, { 11222, 10, -4 }, { -2468, 10, -3 }, { -12561, 10, -4 }, { 35634, 10, -4 }, { 15601, 10, -4 }, { 25537, 10, -4 }, { 45573, 10, -4 }, { -47681, 10, -4 }, { -32804, 10, -4 }, { -26114, 10, -4 }, { -53769, 10, -4 }, { -48666, 10, -4 }, { -56233, 10, -4 }, { -18482, 10, -4 }, { -9383, 10, -4 }, { 5022, 10, -4 }, { 13519, 10, -4 }, { 10051, 10, -4 }, { 27044, 10, -4 }, { 23577, 10, -4 }, { 32073, 10, -4 }, { 35579, 10, -4 }, { 7914, 10, -4 }, { -5043, 10, -4 }, { 25789, 10, -4 }, { 13381, 10, -4 }, { -12534, 10, -4 }, { 5892, 10, -4 }, { -11148, 10, -4 }, { 35469, 10, -4 }, { -7065, 10, -4 }, { 45209, 10, -4 }, { -3283, 10, -3 }, { -31663, 10, -4 }, { -25459, 10, -4 }, { -64359, 10, -4 }, { -5307, 10, -3 }, { -48661, 10, -4 }, { -42693, 10, -4 }, { -59037, 10, -4 }, { -45419, 10, -4 }, { -66849, 10, -4 }, { -55284, 10, -4 }, { -53406, 10, -4 }, { -23364, 10, -4 }, { -5268, 10, -4 }, { -7057, 10, -4 }, { 9431, 10, -4 }, { 3598, 10, -4 }, { 27496, 10, -4 }, { 42594, 10, -4 }, { 44121, 10, -4 }, { 12678, 10, -4 }, { 23514, 10, -4 }, { -22647, 10, -4 }, { -10408, 10, -4 }, { -6184, 10, -4 }, { -218, 10, -2 }, { 35557, 10, -4 }, { -12952, 10, -4 }, { 53235, 10, -4 }, { 20233, 10, -4 } }, y { { -3344, 10, -4 }, { 17693, 10, -4 }, { 33094, 10, -4 }, { -17619, 10, -4 }, { -287, 10, -4 }, { 10967, 10, -4 }, { 15957, 10, -4 }, { -26804, 10, -4 }, { -5171, 10, -4 }, { -1528, 10, -4 }, { 1993, 10, -4 }, { 6862, 10, -4 }, { 6064, 10, -4 }, { 2916, 10, -4 }, { -12636, 10, -4 }, { 10582, 10, -4 }, { 5802, 10, -4 }, { 24275, 10, -4 }, { 27782, 10, -4 }, { 20265, 10, -4 }, { 38597, 10, -4 }, { 23563, 10, -4 }, { 41893, 10, -4 }, { 34378, 10, -4 }, { 2428, 10, -4 }, { -27113, 10, -4 }, { -32279, 10, -4 }, { -1807, 10, -3 }, { -22188, 10, -4 }, { -32518, 10, -4 }, { -22429, 10, -4 }, { -37625, 10, -4 }, { -23365, 10, -4 }, { -27595, 10, -4 }, { -1454, 10, -3 }, { 17438, 10, -4 }, { 11823, 10, -4 }, { -4282, 10, -4 }, { 89, 10, -4 }, { 13137, 10, -4 }, { -3725, 10, -4 }, { -1938, 10, -3 }, { -16174, 10, -4 }, { -13825, 10, -4 }, { 7958, 10, -4 }, { 21233, 10, -4 }, { 9172, 10, -4 }, { -10279, 10, -4 }, { 4087, 10, -4 }, { 78, 10, -3 }, { 12395, 10, -4 }, { 44544, 10, -4 }, { 50305, 10, -4 }, { 37044, 10, -4 }, { 2079, 10, -3 }, { -33398, 10, -4 }, { -18251, 10, -4 }, { -36496, 10, -4 }, { -3033, 10, -3 }, { -46914, 10, -4 }, { -39833, 10, -4 }, { -33744, 10, -4 }, { -278, 10, -2 }, { -17786, 10, -4 }, { -14414, 10, -4 } }, z { { -3282, 10, -3 }, { -28419, 10, -4 }, { 13139, 10, -4 }, { 40869, 10, -4 }, { -14868, 10, -4 }, { 8308, 10, -4 }, { -7503, 10, -4 }, { -6057, 10, -4 }, { -6645, 10, -4 }, { -19532, 10, -4 }, { -5507, 10, -4 }, { -5199, 10, -4 }, { 861, 10, -3 }, { -19626, 10, -4 }, { -708, 10, -4 }, { 4078, 10, -4 }, { -25493, 10, -4 }, { 10634, 10, -4 }, { 9701, 10, -4 }, { 1585, 10, -4 }, { 16936, 10, -4 }, { 7, 10, -2 }, { 16053, 10, -4 }, { 7934, 10, -4 }, { -11419, 10, -4 }, { 5691, 10, -4 }, { 5606, 10, -4 }, { -1059, 10, -3 }, { 17541, 10, -4 }, { 17372, 10, -4 }, { 29308, 10, -4 }, { -6939, 10, -4 }, { -1888, 10, -3 }, { 29223, 10, -4 }, { -23083, 10, -4 }, { -8176, 10, -4 }, { 16069, 10, -4 }, { 12101, 10, -4 }, { -19591, 10, -4 }, { -23512, 10, -4 }, { -2668, 10, -3 }, { -693, 10, -3 }, { -1191, 10, -4 }, { 9677, 10, -4 }, { 3283, 10, -4 }, { 1694, 10, -4 }, { 14556, 10, -4 }, { -13667, 10, -4 }, { 6764, 10, -4 }, { -40478, 10, -4 }, { -4657, 10, -4 }, { 23347, 10, -4 }, { 21696, 10, -4 }, { 7342, 10, -4 }, { -1029, 10, -3 }, { -13206, 10, -4 }, { 17775, 10, -4 }, { 17479, 10, -4 }, { -1507, 10, -3 }, { -993, 10, -3 }, { -5634, 10, -4 }, { -21966, 10, -4 }, { 38354, 10, -4 }, { -29619, 10, -4 }, { 39103, 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 "03FA7CFF00000002" }, { 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 { 1110983, 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 { 65974, 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 { "10032420 55 18264499390410081908", "11007060 377 17170986668675517502", "12156800 1 14749641444188633206", "14114206 34 18120391860366332028", "14279260 333 17979933609769196718", "14856354 85 14798717479790778387", "16993438 75 17189237830845055984", "19026451 147 18267288851182779139", "20600515 1 16381099575947104075", "20764821 26 17911249626294088112", "20775438 99 17915439796077219935", "21857420 4 17183016326014316989", "3493558 16 15247077122029433342", "437795 51 18336001817533959211", "44802255 64 16011890409772344830", "5080951 261 17041151163857300720", "6376802 137 17630899209892683960", "86090 222 18187368791750318003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66692, 10, -2 }, { 856, 10, -2 }, { 563, 10, -2 }, { 332, 10, -2 }, { 674, 10, -2 }, { 131, 10, -2 }, { -66, 10, -2 }, { 197, 10, -2 }, { 583, 10, -2 }, { -347, 10, -2 }, { -361, 10, -2 }, { -46, 10, -2 }, { -18, 10, -1 }, { 226, 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 { 1413274, 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 { 3699, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 17, 101, 33, 28, 89, 142, 154, 26, 128, 125, 159, 29, 172, 164, 35, 79, 126, 108, 15, 49, 149, 134, 150, 143, 115, 96, 72, 98, 11, 95, 169, 27, 146, 110, 10, 88, 155, 140, 122, 111, 1, 165, 156, 167, 160, 8, 30, 80, 148, 113, 25, 13, 120, 73, 53, 62, 90, 94, 76, 64, 48, 24, 82, 34, 151, 161, 56, 139, 14, 171, 136, 43, 54, 147, 133, 170, 135, 4, 174, 152, 163, 104, 114, 168, 162, 144, 132, 158, 52, 121, 127, 75, 42, 22, 81, 84, 39, 179, 97, 123, 66, 107, 37, 129, 109, 3, 138, 177, 93, 92, 67, 137, 131, 41, 44, 119, 50, 141, 118, 20, 12, 77, 91, 36, 55, 175, 21, 78, 6, 173, 99, 105, 116, 100, 69, 18, 19, 38, 124, 68, 153, 5, 58, 157, 103, 60, 7, 176, 59, 23, 83, 63, 57, 47, 71, 87, 65, 45, 74, 40, 102, 130, 86, 32, 61, 51, 117, 85, 112, 31, 145, 178, 106, 70, 9, 166, 16, 46 } } } } }, 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 { "46", "1 -0.65", "10 -0.62", "12 0.3", "13 0.3", "17 0.78", "18 0.54", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.72", "26 0.1", "27 -0.14", "28 0.41", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.14", "33 -0.15", "34 -0.15", "35 0.16", "4 -0.53", "48 0.37", "49 0.37", "5 -0.73", "50 0.5", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "57 0.15", "58 0.15", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.45", "7 -0.6", "8 -0.6", "9 -0.62" } }, { 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 { 11, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "3 1 2 17 anion", "4 11 14 15 16 hydrophobe", "4 7 9 10 25 cation", "6 19 20 21 22 23 24 rings", "6 26 27 29 30 31 34 rings", "6 9 10 25 28 33 35 rings" } } }, count { heavy-atom 35, 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 224 } } }