PC-Compounds ::= { { id { id cid 54735648 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 23, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 54, 18, 22, 26, 30, 27, 31, 9, 10, 14, 16, 18, 48, 19, 22, 23, 11, 32, 33, 12, 34, 35, 13, 36, 37, 13, 38, 39, 40, 41, 15, 42, 43, 16, 44, 45, 46, 47, 18, 21, 22, 20, 24, 21, 25, 28, 49, 50, 26, 51, 27, 52, 27, 29, 53, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 7402, 10, -4 }, { -20925, 10, -4 }, { -8829, 10, -4 }, { 61101, 10, -4 }, { 56166, 10, -4 }, { -50899, 10, -4 }, { -20831, 10, -4 }, { 13871, 10, -4 }, { -65475, 10, -4 }, { -47382, 10, -4 }, { -71971, 10, -4 }, { -53286, 10, -4 }, { -68395, 10, -4 }, { -44793, 10, -4 }, { -42999, 10, -4 }, { -34199, 10, -4 }, { -168, 10, -3 }, { -15471, 10, -4 }, { 24757, 10, -4 }, { 22263, 10, -4 }, { 8524, 10, -4 }, { 773, 10, -4 }, { 16523, 10, -4 }, { 37938, 10, -4 }, { 33013, 10, -4 }, { 48472, 10, -4 }, { 46013, 10, -4 }, { 22985, 10, -4 }, { 31828, 10, -4 }, { 62752, 10, -4 }, { 52752, 10, -4 }, { -69894, 10, -4 }, { -68026, 10, -4 }, { -36481, 10, -4 }, { -50869, 10, -4 }, { -68665, 10, -4 }, { -82857, 10, -4 }, { -50908, 10, -4 }, { -48661, 10, -4 }, { -7227, 10, -3 }, { -73165, 10, -4 }, { -50722, 10, -4 }, { -34935, 10, -4 }, { -52659, 10, -4 }, { -38362, 10, -4 }, { -38778, 10, -4 }, { -33084, 10, -4 }, { -15155, 10, -4 }, { 22306, 10, -4 }, { 7048, 10, -4 }, { 39733, 10, -4 }, { 30739, 10, -4 }, { 20035, 10, -4 }, { -1911, 10, -4 }, { 36036, 10, -4 }, { 35012, 10, -4 }, { 73412, 10, -4 }, { 60112, 10, -4 }, { 57446, 10, -4 }, { 48798, 10, -4 }, { 46061, 10, -4 }, { 62029, 10, -4 } }, y { { 27224, 10, -4 }, { 17934, 10, -4 }, { -1714, 10, -3 }, { -3142, 10, -4 }, { 23453, 10, -4 }, { -2512, 10, -4 }, { 2744, 10, -4 }, { -13274, 10, -4 }, { -2296, 10, -4 }, { -4877, 10, -4 }, { 8606, 10, -4 }, { 5942, 10, -4 }, { 6983, 10, -4 }, { -12664, 10, -4 }, { -7223, 10, -4 }, { 5238, 10, -4 }, { 502, 10, -3 }, { 9355, 10, -4 }, { -4023, 10, -4 }, { 9423, 10, -4 }, { 13794, 10, -4 }, { -9401, 10, -4 }, { -2727, 10, -3 }, { -8044, 10, -4 }, { 1852, 10, -3 }, { 1096, 10, -4 }, { 14385, 10, -4 }, { -33903, 10, -4 }, { -43887, 10, -4 }, { -16965, 10, -4 }, { 36905, 10, -4 }, { -12018, 10, -4 }, { -232, 10, -4 }, { -4691, 10, -4 }, { -14759, 10, -4 }, { 18468, 10, -4 }, { 8267, 10, -4 }, { 3714, 10, -4 }, { 15615, 10, -4 }, { 15452, 10, -4 }, { -207, 10, -3 }, { -21899, 10, -4 }, { -1556, 10, -3 }, { -5011, 10, -4 }, { -15075, 10, -4 }, { 13545, 10, -4 }, { 8489, 10, -4 }, { -3971, 10, -4 }, { -27969, 10, -4 }, { -32414, 10, -4 }, { -1836, 10, -3 }, { 2883, 10, -3 }, { -30743, 10, -4 }, { 29254, 10, -4 }, { -48457, 10, -4 }, { -47633, 10, -4 }, { -18557, 10, -4 }, { -23376, 10, -4 }, { -19718, 10, -4 }, { 37688, 10, -4 }, { 41332, 10, -4 }, { 42719, 10, -4 } }, z { { -6996, 10, -4 }, { 11, 10, -4 }, { -322, 10, -4 }, { 7618, 10, -4 }, { 1357, 10, -4 }, { 546, 10, -4 }, { -17679, 10, -4 }, { 2387, 10, -4 }, { -1322, 10, -4 }, { 14618, 10, -4 }, { 7214, 10, -4 }, { 23676, 10, -4 }, { 21945, 10, -4 }, { -8031, 10, -4 }, { -22213, 10, -4 }, { -22584, 10, -4 }, { -3801, 10, -4 }, { -6821, 10, -4 }, { 2163, 10, -4 }, { -1003, 10, -4 }, { -404, 10, -3 }, { -447, 10, -4 }, { 569, 10, -3 }, { 5036, 10, -4 }, { -1216, 10, -4 }, { 4778, 10, -4 }, { 1653, 10, -4 }, { -6015, 10, -4 }, { -4981, 10, -4 }, { 10728, 10, -4 }, { -195, 10, -3 }, { 1236, 10, -4 }, { -11772, 10, -4 }, { 1583, 10, -3 }, { 17898, 10, -4 }, { 3714, 10, -4 }, { 6001, 10, -4 }, { 34139, 10, -4 }, { 21332, 10, -4 }, { 27714, 10, -4 }, { 25895, 10, -4 }, { -8241, 10, -4 }, { -4219, 10, -4 }, { -26878, 10, -4 }, { -28322, 10, -4 }, { -17114, 10, -4 }, { -32988, 10, -4 }, { -22774, 10, -4 }, { 1497, 10, -3 }, { 7657, 10, -4 }, { 7657, 10, -4 }, { -3697, 10, -4 }, { -15997, 10, -4 }, { -8877, 10, -4 }, { -1387, 10, -3 }, { 4685, 10, -4 }, { 12666, 10, -4 }, { 2246, 10, -4 }, { 19908, 10, -4 }, { -12135, 10, -4 }, { 5508, 10, -4 }, { -1711, 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 "0343332000000027" }, { 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 { 851639, 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 { 55848, 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 { "10 15 17313939848605741988", "10674148 151 17561092427863334396", "10906281 52 18336556026643539198", "11135926 11 18410845581824830830", "12236239 1 18060700615476681533", "12422481 6 17895480327148453887", "12596602 18 18060422447825223003", "13782708 43 17168416065759206458", "14790565 3 18194684988997265084", "14849402 71 18197218259514487985", "16112460 7 18341611585207783368", "16994733 274 16056300839584527146", "19377110 9 18130499751990016699", "20028762 73 18271509958696564022", "20511986 3 18131627873143966313", "21267235 1 18334854983866747062", "21521721 280 18339639044700648280", "21623969 137 18187366528044174147", "21781055 127 18131075944461924008", "22182313 1 17894908482518372527", "2260408 40 18261125040953624277", "23522609 53 18129394850242353905", "23559900 14 18338220658111687808", "3178227 256 18335416855889099954", "3418910 222 15936699237079460716", "5104073 3 18264198287437739962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59368, 10, -2 }, { 1757, 10, -2 }, { 355, 10, -2 }, { 165, 10, -2 }, { 1507, 10, -2 }, { 182, 10, -2 }, { -4, 10, -2 }, { -389, 10, -2 }, { 734, 10, -2 }, { -76, 10, -1 }, { -55, 10, -2 }, { 364, 10, -2 }, { -5, 10, -2 }, { -124, 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 { 1244426, 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 { 3342, 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 { 39, 169, 56, 118, 113, 119, 120, 77, 147, 44, 99, 126, 102, 110, 130, 143, 154, 150, 59, 124, 19, 66, 1, 115, 146, 145, 116, 20, 67, 71, 38, 144, 26, 140, 160, 166, 16, 78, 132, 148, 50, 117, 137, 48, 83, 35, 68, 65, 142, 53, 161, 14, 149, 136, 157, 76, 36, 62, 123, 164, 105, 85, 17, 89, 90, 156, 6, 168, 7, 40, 74, 86, 46, 73, 165, 167, 58, 64, 155, 94, 3, 133, 158, 88, 15, 153, 152, 79, 138, 69, 125, 23, 75, 92, 55, 104, 80, 34, 108, 82, 11, 37, 93, 5, 127, 63, 139, 70, 81, 172, 60, 129, 131, 163, 111, 114, 91, 10, 61, 22, 57, 8, 100, 43, 121, 9, 107, 97, 96, 21, 141, 25, 159, 13, 27, 41, 135, 87, 24, 72, 95, 151, 45, 101, 112, 103, 12, 106, 122, 51, 98, 84, 109, 33, 31, 28, 173, 32, 52, 30, 42, 18, 29, 162, 4, 128, 2, 54, 49, 47, 171, 134, 170 } } } } }, 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 -0.53", "10 0.27", "14 0.27", "16 0.3", "17 0.03", "18 0.62", "19 0.12", "2 -0.57", "20 0.03", "21 0.05", "22 0.62", "23 0.44", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.29", "29 -0.3", "3 -0.57", "30 0.28", "31 0.28", "4 -0.36", "48 0.37", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "55 0.15", "56 0.15", "6 -0.81", "7 -0.73", "8 -0.48", "9 0.27" } }, { 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 { 112, 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 { "11", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 19 20 24 25 26 27 rings", "6 6 9 10 11 12 13 rings", "6 8 17 19 20 21 22 rings" } } }, count { heavy-atom 31, 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 7 } } }