PC-Compounds ::= { { id { id cid 58970420 }, 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, 73 }, element { f, f, f, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39 }, aid2 { 36, 36, 36, 9, 15, 16, 17, 18, 17, 19, 18, 23, 56, 28, 38, 10, 11, 40, 12, 41, 42, 13, 43, 44, 14, 45, 46, 14, 47, 48, 49, 50, 17, 51, 52, 53, 54, 55, 20, 20, 21, 22, 24, 57, 26, 58, 25, 59, 60, 26, 28, 27, 61, 62, 63, 29, 31, 30, 32, 33, 35, 36, 34, 64, 37, 65, 66, 67, 68, 37, 69, 39, 70, 71, 39, 72, 73 }, order { single, single, single, single, single, single, single, double, double, single, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 5802, 10, -3 }, { 46097, 10, -4 }, { 3757, 10, -3 }, { -30738, 10, -4 }, { -16207, 10, -4 }, { -1378, 10, -4 }, { -7696, 10, -4 }, { 50843, 10, -4 }, { -44483, 10, -4 }, { -48507, 10, -4 }, { -53918, 10, -4 }, { -63085, 10, -4 }, { -68487, 10, -4 }, { -72504, 10, -4 }, { -25348, 10, -4 }, { -22349, 10, -4 }, { -1352, 10, -3 }, { -5367, 10, -4 }, { 9232, 10, -4 }, { 7697, 10, -4 }, { 22161, 10, -4 }, { 18863, 10, -4 }, { -20334, 10, -4 }, { 33315, 10, -4 }, { -21514, 10, -4 }, { 31668, 10, -4 }, { -19781, 10, -4 }, { 46591, 10, -4 }, { -3018, 10, -3 }, { 54072, 10, -4 }, { -7559, 10, -4 }, { -28358, 10, -4 }, { -43355, 10, -4 }, { -5736, 10, -4 }, { 66731, 10, -4 }, { 49027, 10, -4 }, { -16135, 10, -4 }, { 63197, 10, -4 }, { 71456, 10, -4 }, { -45247, 10, -4 }, { -42691, 10, -4 }, { -47174, 10, -4 }, { -52848, 10, -4 }, { -51703, 10, -4 }, { -65852, 10, -4 }, { -64253, 10, -4 }, { -69961, 10, -4 }, { -75024, 10, -4 }, { -82765, 10, -4 }, { -72429, 10, -4 }, { -32597, 10, -4 }, { -22591, 10, -4 }, { -11795, 10, -4 }, { -22961, 10, -4 }, { -24496, 10, -4 }, { -991, 10, -4 }, { 23546, 10, -4 }, { 17947, 10, -4 }, { -21063, 10, -4 }, { -28673, 10, -4 }, { -13872, 10, -4 }, { -31048, 10, -4 }, { 40224, 10, -4 }, { 653, 10, -4 }, { -36344, 10, -4 }, { -42636, 10, -4 }, { -4729, 10, -3 }, { -50898, 10, -4 }, { 3788, 10, -4 }, { 73073, 10, -4 }, { -14707, 10, -4 }, { 66413, 10, -4 }, { 8129, 10, -3 } }, y { { -30572, 10, -4 }, { -14493, 10, -4 }, { -2743, 10, -3 }, { -21622, 10, -4 }, { 4018, 10, -4 }, { -715, 10, -3 }, { 18215, 10, -4 }, { 7398, 10, -4 }, { -2454, 10, -3 }, { -38482, 10, -4 }, { -1379, 10, -3 }, { -41583, 10, -4 }, { -16921, 10, -4 }, { -3084, 10, -3 }, { -10549, 10, -4 }, { -33509, 10, -4 }, { -4108, 10, -4 }, { 9559, 10, -4 }, { -1447, 10, -4 }, { 7244, 10, -4 }, { -4006, 10, -4 }, { 1315, 10, -3 }, { 24384, 10, -4 }, { 1828, 10, -4 }, { 37567, 10, -4 }, { 10416, 10, -4 }, { 35952, 10, -4 }, { -1078, 10, -4 }, { 31144, 10, -4 }, { -11682, 10, -4 }, { 39347, 10, -4 }, { 29731, 10, -4 }, { 27444, 10, -4 }, { 37934, 10, -4 }, { -13718, 10, -4 }, { -2083, 10, -3 }, { 33127, 10, -4 }, { 5105, 10, -4 }, { -5209, 10, -4 }, { -24631, 10, -4 }, { -46475, 10, -4 }, { -39286, 10, -4 }, { -13085, 10, -4 }, { -3859, 10, -4 }, { -51321, 10, -4 }, { -42348, 10, -4 }, { -16227, 10, -4 }, { -9423, 10, -4 }, { -33015, 10, -4 }, { -31074, 10, -4 }, { -2486, 10, -4 }, { -13834, 10, -4 }, { -31124, 10, -4 }, { -37938, 10, -4 }, { -4109, 10, -3 }, { 18015, 10, -4 }, { -10726, 10, -4 }, { 19982, 10, -4 }, { 26683, 10, -4 }, { 17602, 10, -4 }, { 44522, 10, -4 }, { 42455, 10, -4 }, { 15062, 10, -4 }, { 4309, 10, -3 }, { 25965, 10, -4 }, { 18113, 10, -4 }, { 3539, 10, -3 }, { 25849, 10, -4 }, { 40556, 10, -4 }, { -2186, 10, -3 }, { 32007, 10, -4 }, { 12018, 10, -4 }, { -6605, 10, -4 } }, z { { 13135, 10, -4 }, { 21626, 10, -4 }, { 645, 10, -3 }, { -2015, 10, -4 }, { 7172, 10, -4 }, { -8192, 10, -4 }, { 23897, 10, -4 }, { -15245, 10, -4 }, { -6038, 10, -4 }, { -1101, 10, -4 }, { -53, 10, -3 }, { -4458, 10, -4 }, { -3895, 10, -4 }, { 904, 10, -4 }, { -9903, 10, -4 }, { -349, 10, -3 }, { -3173, 10, -4 }, { 1292, 10, -3 }, { -2218, 10, -4 }, { 8707, 10, -4 }, { -6722, 10, -4 }, { 14875, 10, -4 }, { 26289, 10, -4 }, { -642, 10, -4 }, { 18653, 10, -4 }, { 10169, 10, -4 }, { 3747, 10, -4 }, { -5607, 10, -4 }, { -4208, 10, -4 }, { -752, 10, -4 }, { -2053, 10, -4 }, { -17964, 10, -4 }, { 1776, 10, -4 }, { -1581, 10, -3 }, { -613, 10, -3 }, { 9884, 10, -4 }, { -23766, 10, -4 }, { -20233, 10, -4 }, { -16061, 10, -4 }, { -17013, 10, -4 }, { -5828, 10, -4 }, { 9771, 10, -4 }, { 10378, 10, -4 }, { -4545, 10, -4 }, { -259, 10, -4 }, { -1534, 10, -3 }, { -14743, 10, -4 }, { 704, 10, -4 }, { -2266, 10, -4 }, { 11871, 10, -4 }, { -11373, 10, -4 }, { -20019, 10, -4 }, { -1734, 10, -4 }, { -13505, 10, -4 }, { 4121, 10, -4 }, { 31492, 10, -4 }, { -15189, 10, -4 }, { 23267, 10, -4 }, { 36992, 10, -4 }, { 24255, 10, -4 }, { 22395, 10, -4 }, { 20942, 10, -4 }, { 15007, 10, -4 }, { 4003, 10, -4 }, { -24301, 10, -4 }, { 7414, 10, -4 }, { 8178, 10, -4 }, { -6021, 10, -4 }, { -20323, 10, -4 }, { -2741, 10, -4 }, { -34473, 10, -4 }, { -27952, 10, -4 }, { -20401, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0383D13400000007" }, { 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 { 1132944, 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 { 50924, 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 { "10079526 769 18119826930401436157", "11456790 92 17916321596878677619", "11991303 11 18189894206624091333", "12166972 35 18196374938917782827", "12633046 712 18057880243882117210", "12788726 201 18412548716725839114", "131258 43 17980787118153544156", "13583140 156 17678479480147146008", "13690498 29 18342176674434908390", "13782708 43 18131345332392990831", "13911987 19 16393549265142440871", "14068700 675 18340775939512681213", "14340393 91 18187359996005396967", "14347332 77 18335697234942229030", "16628084 112 18334573495462959203", "17349148 13 17486194636086998680", "17686467 74 18340203098734984144", "19958102 18 18195515996206659652", "20587220 17 12904326256708649263", "20775530 9 18271517719021413949", "21703447 108 18268701874475717952", "25223398 141 18409166572025162301", "255183 451 18049441745526819607", "3552219 110 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 414, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 70, 103, 88, 50, 64, 102, 93, 104, 13, 21, 24, 29, 73, 92, 108, 42, 34, 32, 91, 37, 72, 107, 68, 109, 67, 30, 9, 36, 69, 86, 53, 55, 46, 94, 90, 85, 106, 23, 17, 15, 58, 62, 105, 97, 99, 48, 25, 71, 98, 80, 101, 54, 89, 100, 44, 66, 79, 74, 78, 83, 45, 81, 6, 47, 22, 84, 38, 43, 49, 39, 12, 95, 41, 59, 63, 4, 26, 76, 10, 40, 56, 87, 51, 82, 5, 27, 19, 60, 75, 28, 2, 65, 61, 77, 31, 96, 3, 110, 8, 18, 33, 20, 57, 35, 11, 14, 52, 111, 1, 16 } } } } }, 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 { "43", "1 -0.34", "15 0.41", "16 0.27", "17 0.48", "18 0.41", "19 0.31", "2 -0.34", "21 -0.15", "22 -0.15", "23 0.37", "25 0.14", "26 -0.15", "27 -0.14", "28 0.31", "29 -0.14", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 -0.15", "35 -0.15", "36 1.16", "37 -0.15", "38 0.16", "39 -0.15", "4 -0.81", "5 -0.62", "56 0.4", "57 0.15", "58 0.15", "6 -0.62", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.87", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.62", "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 { 102, 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 { "10", "1 4 cation", "1 7 donor", "1 8 acceptor", "3 5 6 17 cation", "3 5 7 18 cation", "6 19 20 21 22 24 26 rings", "6 27 29 31 32 34 37 rings", "6 5 6 17 18 19 20 rings", "6 8 28 30 35 38 39 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 39, 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 8 } } }