PC-Compounds ::= { { id { id cid 57397870 }, 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 }, element { cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 19, 24, 16, 25, 54, 25, 11, 13, 14, 9, 15, 16, 23, 24, 10, 11, 33, 12, 34, 35, 36, 37, 13, 38, 39, 40, 41, 17, 18, 42, 43, 44, 19, 20, 45, 21, 46, 23, 22, 25, 22, 47, 48, 26, 27, 49, 50, 51, 28, 29, 30, 52, 31, 53, 32, 55, 32, 56 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 33, 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 }, conformers { { x { { 101766, 10, -4 }, { 33066, 10, -4 }, { 951, 10, -4 }, { -73509, 10, -4 }, { -51513, 10, -4 }, { -37129, 10, -4 }, { -581, 10, -4 }, { 35703, 10, -4 }, { -13432, 10, -4 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10, -4 }, { 14758, 10, -4 }, { 11837, 10, -4 }, { -16241, 10, -4 }, { 18277, 10, -4 }, { 29615, 10, -4 }, { 807, 10, -3 }, { 36151, 10, -4 }, { 25907, 10, -4 }, { 7485, 10, -4 }, { 12524, 10, -4 }, { 5309, 10, -4 }, { -6183, 10, -4 }, { 13907, 10, -4 }, { -867, 10, -4 }, { -1343, 10, -3 }, { 6659, 10, -4 }, { -701, 10, -3 }, { -13606, 10, -4 }, { -5427, 10, -4 }, { -27681, 10, -4 }, { -24481, 10, -4 }, { -434, 10, -3 }, { 8219, 10, -4 }, { -15849, 10, -4 }, { 9271, 10, -4 }, { -14798, 10, -4 }, { -2238, 10, -4 }, { 22693, 10, -4 }, { 37131, 10, -4 }, { 26106, 10, -4 }, { 842, 10, -4 }, { 2429, 10, -4 }, { 43977, 10, -4 }, { 41038, 10, -4 }, { 31048, 10, -4 }, { 22001, 10, -4 }, { 8322, 10, -4 }, { 7092, 10, -4 }, { 23046, 10, -4 }, { -11299, 10, -4 }, { 2452, 10, -3 }, { 11657, 10, -4 }, { -12267, 10, -4 }, { -21652, 10, -4 }, { -33672, 10, -4 }, { -26697, 10, -4 }, { 17539, 10, -4 }, { -25745, 10, -4 }, { -42818, 10, -4 }, { 19116, 10, -4 }, { -2385, 10, -3 } }, z { { 79, 10, -3 }, { 4415, 10, -4 }, { 15194, 10, -4 }, { 134, 10, -3 }, { 6957, 10, -4 }, { 352, 10, -4 }, { -6919, 10, -4 }, { -3352, 10, -4 }, { -5585, 10, -4 }, { 465, 10, -3 }, { -187, 10, -3 }, { 619, 10, -3 }, { 9922, 10, -4 }, { -1066, 10, -4 }, { -2019, 10, -3 }, { 3846, 10, -4 }, { 1709, 10, -4 }, { -5245, 10, -4 }, { 1714, 10, -4 }, { 303, 10, -4 }, { -6651, 10, -4 }, { -3877, 10, -4 }, { -2348, 10, -4 }, { -26, 10, -4 }, { 3204, 10, -4 }, { -564, 10, -3 }, { 171, 10, -4 }, { -281, 10, -4 }, { 818, 10, -4 }, { -89, 10, -4 }, { 1009, 10, -4 }, { 555, 10, -4 }, { -15279, 10, -4 }, { 1448, 10, -4 }, { 1449, 10, -3 }, { -10105, 10, -4 }, { 7142, 10, -4 }, { 13846, 10, -4 }, { -3239, 10, -4 }, { 10246, 10, -4 }, { 20001, 10, -4 }, { -27477, 10, -4 }, { -21019, 10, -4 }, { -22581, 10, -4 }, { 5133, 10, -4 }, { -7594, 10, -4 }, { -9938, 10, -4 }, { -5111, 10, -4 }, { -1412, 10, -3 }, { -8314, 10, -4 }, { 2911, 10, -4 }, { -1063, 10, -4 }, { 1212, 10, -4 }, { 3324, 10, -4 }, { -506, 10, -4 }, { 1521, 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 "036BD26E00000002" }, { 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 { 1031276, 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 { 50805, 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 { "10050765 1 18052257298004027382", "10076449 9 17203608186148362496", "100830 39 18411700980470529402", "10100884 174 18335137656570803978", "10391435 84 18408878555770561579", "10462674 296 17698145585545238927", "10595046 47 18339079264359160536", "11135609 99 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value ivec { 2, 46, 201, 25, 77, 166, 195, 32, 203, 125, 8, 157, 91, 48, 42, 126, 167, 23, 14, 56, 7, 17, 107, 34, 62, 188, 28, 123, 101, 79, 21, 206, 87, 144, 150, 148, 43, 190, 154, 106, 93, 180, 189, 88, 187, 131, 114, 65, 68, 132, 57, 95, 128, 193, 135, 155, 51, 156, 63, 41, 117, 78, 133, 141, 19, 161, 29, 39, 139, 169, 72, 149, 109, 137, 18, 37, 147, 60, 182, 61, 97, 199, 44, 124, 15, 74, 31, 185, 111, 118, 175, 67, 102, 27, 178, 142, 108, 75, 192, 45, 162, 64, 165, 16, 160, 58, 120, 186, 71, 40, 26, 49, 146, 116, 55, 59, 191, 84, 130, 174, 53, 100, 173, 196, 98, 112, 105, 200, 76, 6, 140, 115, 176, 30, 50, 99, 110, 103, 194, 85, 20, 94, 177, 121, 179, 198, 13, 70, 181, 119, 170, 134, 163, 9, 24, 89, 92, 80, 22, 104, 164, 3, 168, 90, 66, 113, 159, 138, 69, 36, 73, 171, 83, 204, 136, 38, 152, 54, 143, 158, 122, 184, 52, 81, 172, 96, 11, 145, 151, 153, 82, 127, 5, 205, 197, 35, 86, 47, 129, 183, 4, 33, 202, 12, 10, 1 } } } } }, 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 { "39", "1 -0.18", "11 0.37", "13 0.37", "14 0.1", "15 0.3", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.05", "2 -0.08", "20 0.09", "21 -0.15", "22 -0.15", "23 0.05", "24 0.33", "25 0.63", "26 0.18", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.5", "55 0.15", "56 0.15", "6 -0.84", "7 -0.66", "8 -0.57", "9 0.3" } }, { 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 { 72, 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 3 acceptor", 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