PC-Compounds ::= { { id { id cid 56972265 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 9, 15, 14, 24, 10, 11, 14, 12, 23, 46, 19, 24, 53, 28, 29, 9, 10, 13, 30, 12, 31, 32, 33, 17, 18, 34, 35, 36, 37, 38, 39, 16, 16, 19, 20, 40, 41, 42, 43, 44, 45, 21, 22, 47, 22, 48, 49, 50, 51, 52, 25, 26, 27, 28, 54, 29, 55, 56, 57 }, order { 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, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 8, below 31, 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 }, conformers { { x { { -7922, 10, -4 }, { -40087, 10, -4 }, { 30355, 10, -4 }, { -36197, 10, -4 }, { -1398, 10, -4 }, { 16306, 10, -4 }, { 61826, 10, -4 }, { -18505, 10, -4 }, { -5219, 10, -4 }, { -28798, 10, -4 }, { -48119, 10, -4 }, { 453, 10, -3 }, { -16134, 10, -4 }, { -3304, 10, -3 }, { -8086, 10, -4 }, { -20272, 10, -4 }, { -6058, 10, -3 }, { -46972, 10, -4 }, { 3917, 10, -4 }, { -2048, 10, -3 }, { 3681, 10, -4 }, { -8489, 10, -4 }, { 7808, 10, -4 }, { 28405, 10, -4 }, { 40016, 10, -4 }, { 50575, 10, -4 }, { 40349, 10, -4 }, { 61149, 10, -4 }, { 51381, 10, -4 }, { -23034, 10, -4 }, { -323, 10, -4 }, { -36242, 10, -4 }, { -23852, 10, -4 }, { -4894, 10, -3 }, { 13687, 10, -4 }, { 7505, 10, -4 }, { -11146, 10, -4 }, { -25623, 10, -4 }, { -10026, 10, -4 }, { -69554, 10, -4 }, { -60808, 10, -4 }, { -61498, 10, -4 }, { -55303, 10, -4 }, { -37673, 10, -4 }, { -47186, 10, -4 }, { -3882, 10, -4 }, { -2986, 10, -3 }, { 12717, 10, -4 }, { -8622, 10, -4 }, { 10372, 10, -4 }, { 3046, 10, -4 }, { 17002, 10, -4 }, { 15887, 10, -4 }, { 50687, 10, -4 }, { 32566, 10, -4 }, { 69624, 10, -4 }, { 52158, 10, -4 } }, y { { 4231, 10, -4 }, { -13346, 10, -4 }, { -2364, 10, -3 }, { 1889, 10, -4 }, { 31452, 10, -4 }, { -9856, 10, -4 }, { 11657, 10, -4 }, { 17071, 10, -4 }, { 11565, 10, -4 }, { 5812, 10, -4 }, { 9721, 10, -4 }, { 22667, 10, -4 }, { 24733, 10, -4 }, { -9068, 10, -4 }, { -9268, 10, -4 }, { -16097, 10, -4 }, { 1028, 10, -4 }, { 16046, 10, -4 }, { -16271, 10, -4 }, { -29976, 10, -4 }, { -30096, 10, -4 }, { -36929, 10, -4 }, { 42127, 10, -4 }, { -13754, 10, -4 }, { -4946, 10, -4 }, { -4091, 10, -4 }, { 2491, 10, -4 }, { 4279, 10, -4 }, { 10567, 10, -4 }, { 24042, 10, -4 }, { 5322, 10, -4 }, { 8902, 10, -4 }, { -2959, 10, -4 }, { 17847, 10, -4 }, { 18361, 10, -4 }, { 28358, 10, -4 }, { 18426, 10, -4 }, { 28139, 10, -4 }, { 33663, 10, -4 }, { 7302, 10, -4 }, { -4338, 10, -4 }, { -6346, 10, -4 }, { 2296, 10, -3 }, { 21761, 10, -4 }, { 8731, 10, -4 }, { 26066, 10, -4 }, { -35462, 10, -4 }, { -36052, 10, -4 }, { -47719, 10, -4 }, { 48335, 10, -4 }, { 48617, 10, -4 }, { 38146, 10, -4 }, { -613, 10, -4 }, { -968, 10, -3 }, { 2054, 10, -4 }, { 5312, 10, -4 }, { 1652, 10, -3 } }, z { { -533, 10, -3 }, { -14286, 10, -4 }, { 10418, 10, -4 }, { 2978, 10, -4 }, { -7121, 10, -4 }, { -2435, 10, -4 }, { -498, 10, -3 }, { 12548, 10, -4 }, { 6756, 10, -4 }, { 15096, 10, -4 }, { -7, 10, -3 }, { 2828, 10, -4 }, { 25616, 10, -4 }, { -5144, 10, -4 }, { -3046, 10, -4 }, { -2868, 10, -4 }, { 1002, 10, -4 }, { -13884, 10, -4 }, { -1644, 10, -4 }, { -1214, 10, -4 }, { 179, 10, -4 }, { 406, 10, -4 }, { -10835, 10, -4 }, { 3429, 10, -4 }, { 502, 10, -4 }, { 9508, 10, -4 }, { -11243, 10, -4 }, { 6329, 10, -4 }, { -13494, 10, -4 }, { 5392, 10, -4 }, { 1437, 10, -3 }, { 22541, 10, -4 }, { 1942, 10, -3 }, { 7252, 10, -4 }, { -131, 10, -3 }, { 11702, 10, -4 }, { 33051, 10, -4 }, { 29905, 10, -4 }, { 2402, 10, -3 }, { 526, 10, -4 }, { 10552, 10, -4 }, { -7016, 10, -4 }, { -15573, 10, -4 }, { -14823, 10, -4 }, { -22012, 10, -4 }, { -15414, 10, -4 }, { -1166, 10, -4 }, { 946, 10, -4 }, { 1655, 10, -4 }, { -219, 10, -3 }, { -18248, 10, -4 }, { -15254, 10, -4 }, { -6572, 10, -4 }, { 18804, 10, -4 }, { -18778, 10, -4 }, { 13026, 10, -4 }, { -22533, 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 "036553E900000001" }, { 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 { 1022111, 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 { 50746, 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 { "10498660 4 18413111662847996782", "10670039 82 18269851835021324652", "10675989 125 17468468219514024813", "10871710 139 18340775840438399793", "10906281 52 18271821124053820959", "1100329 8 18340210811657282985", "11135609 187 18339359661420717561", "11513181 2 17416696739040032455", "12236239 1 18186517726843327234", "12422481 6 17168708501270826525", "12788726 201 18060140894747771753", "13140716 1 18198346358343670803", "13583140 156 17749403601569815545", "13911987 19 18412540982032291479", "14020679 6 17894917377279462003", "14117953 113 18337107848426367876", "14394314 77 18409167731724802484", "14787075 74 17988638554382511777", "14790565 3 18338801117523414933", "14840074 17 18335996293346556328", "15297060 5 18059864956374691850", "15575132 122 18334861562955291772", "17492 54 18410293601312815619", "19319366 153 17822282488229667522", "20511986 3 18187914115189701944", "20642791 178 18336839679390409757", "20715895 44 17827344497734433317", "20775438 99 16332402708781259727", "21304303 64 18333449812154282629", "23402539 116 18271799138290436174", "23559900 14 17916297406646601840", "3178227 256 18337123332374222595", "34797466 226 16128369402240622683", "34934 24 18408319995221462754", "350125 39 18336830909410134767", "484989 97 18195238057091353183", "5486654 2 18343303665041774179", "6034566 193 18188792620026036037", "7226269 152 18201721764519909809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 1191, 10, -2 }, { 406, 10, -2 }, { 141, 10, -2 }, { 945, 10, -2 }, { 33, 10, -2 }, { 44, 10, -2 }, { 258, 10, -2 }, { -15, 10, -1 }, { -85, 10, -2 }, { -32, 10, -2 }, { -37, 10, -2 }, { 103, 10, -2 }, { -133, 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 { 1185192, 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 { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 9, 6, 10, 13, 5, 12, 3, 4, 7, 8, 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 { "34", "1 -0.36", "10 0.3", "11 0.3", "12 0.27", "14 0.54", "15 0.08", "16 0.09", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.16", "29 0.16", "3 -0.57", "4 -0.66", "46 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.62", "9 0.28" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "3 11 17 18 hydrophobe", "6 15 16 19 20 21 22 rings", "6 7 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }