PC-Compounds ::= { { id { id cid 68885800 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 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, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 24, 33, 32, 34, 10, 16, 45, 11, 17, 46, 16, 18, 17, 21, 47, 16, 19, 18, 28, 29, 12, 13, 35, 14, 15, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 20, 20, 22, 23, 24, 25, 26, 48, 27, 49, 30, 31, 50, 27, 51, 52, 53, 54, 55, 56, 57, 58, 32, 59, 32, 60, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 63, 64, 65, 66 }, conformers { { x { { 35711, 10, 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10, -4 }, { -46606, 10, -4 }, { -64252, 10, -4 }, { -64691, 10, -4 }, { -67259, 10, -4 }, { -51108, 10, -4 }, { 82206, 10, -4 }, { 80513, 10, -4 }, { 47222, 10, -4 }, { 45773, 10, -4 }, { 61344, 10, -4 }, { 113768, 10, -4 }, { 100004, 10, -4 }, { 101146, 10, -4 } }, y { { 21086, 10, -4 }, { -25477, 10, -4 }, { -435, 10, -4 }, { 9854, 10, -4 }, { 479, 10, -3 }, { -7246, 10, -4 }, { -1703, 10, -4 }, { 15695, 10, -4 }, { -24451, 10, -4 }, { 621, 10, -4 }, { 13793, 10, -4 }, { -3482, 10, -4 }, { 6882, 10, -4 }, { 7632, 10, -4 }, { 18108, 10, -4 }, { 5904, 10, -4 }, { 9208, 10, -4 }, { -10669, 10, -4 }, { 11931, 10, -4 }, { -1545, 10, -4 }, { -1505, 10, -4 }, { 21357, 10, -4 }, { -5365, 10, -4 }, { -13398, 10, -4 }, { 10747, 10, -4 }, { 17637, 10, -4 }, { 4263, 10, -4 }, { -3014, 10, -3 }, { -3292, 10, -3 }, { -13038, 10, -4 }, { 11107, 10, -4 }, { -787, 10, -4 }, { -30881, 10, -4 }, { 1243, 10, -3 }, { -8357, 10, -4 }, { 22745, 10, -4 }, { -12156, 10, -4 }, { -6814, 10, -4 }, { 10784, 10, -4 }, { -927, 10, -4 }, { 367, 10, -3 }, { 15523, 10, -4 }, { 26676, 10, -4 }, { 21598, 10, -4 }, { 19804, 10, -4 }, { -516, 10, -3 }, { -10946, 10, -4 }, { 31892, 10, -4 }, { -15734, 10, -4 }, { 20378, 10, -4 }, { 25217, 10, -4 }, { 1354, 10, -4 }, { -41065, 10, -4 }, { -27614, 10, -4 }, { -26352, 10, -4 }, { -42346, 10, -4 }, { -28004, 10, -4 }, { -35297, 10, -4 }, { -22299, 10, -4 }, { 20953, 10, -4 }, { -403, 10, -2 }, { -24055, 10, -4 }, { -32915, 10, -4 }, { 10828, 10, -4 }, { 1828, 10, -3 }, { 17797, 10, -4 } }, z { { -3878, 10, -4 }, { -1326, 10, -4 }, { 601, 10, -4 }, { 7032, 10, -4 }, { -4477, 10, -4 }, { 2639, 10, -4 }, { -2902, 10, -4 }, { 4016, 10, -4 }, { -1865, 10, -4 }, { 7843, 10, -4 }, { -5441, 10, -4 }, { -6192, 10, -4 }, { 15958, 10, -4 }, { -13652, 10, -4 }, { 8447, 10, -4 }, { 4454, 10, -4 }, { -3753, 10, -4 }, { 128, 10, -4 }, { 1488, 10, -4 }, { -589, 10, -4 }, { -2008, 10, -4 }, { 848, 10, -4 }, { -3225, 10, -4 }, { -1232, 10, -4 }, { -1906, 10, -4 }, { -1769, 10, -4 }, { -3808, 10, -4 }, { -15139, 10, -4 }, { 9377, 10, -4 }, { -352, 10, -4 }, { -1023, 10, -4 }, { -247, 10, -4 }, { 11306, 10, -4 }, { 646, 10, -4 }, { 13309, 10, -4 }, { -10736, 10, -4 }, { -5285, 10, -4 }, { -12325, 10, -4 }, { 25475, 10, -4 }, { 18481, 10, -4 }, { -23119, 10, -4 }, { -1625, 10, -3 }, { 7389, 10, -4 }, { 14488, 10, -4 }, { 8016, 10, -4 }, { -3551, 10, -4 }, { -2982, 10, -4 }, { 2408, 10, -4 }, { -4834, 10, -4 }, { -2468, 10, -4 }, { -2206, 10, -4 }, { -5836, 10, -4 }, { -14941, 10, -4 }, { -19923, 10, -4 }, { -21432, 10, -4 }, { 6162, 10, -4 }, { 16096, 10, -4 }, { 15097, 10, -4 }, { 243, 10, -4 }, { -991, 10, -4 }, { 955, 10, -3 }, { 16605, 10, -4 }, { 17415, 10, -4 }, { 1369, 10, -4 }, { 9421, 10, -4 }, { -8728, 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 "041B1D2800000001" }, { 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 { 1363983, 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 { 55906, 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 17561362876893845372", "10299344 5 18408323280812889332", "10369192 42 11169910602447638825", "10580692 12 18408040693513917725", "10674148 151 17749388169821347257", "11135926 11 16587739841667221467", "11315181 36 17632861924105833329", "11331351 85 17894916200553959861", "11456790 92 11167945736978587462", "11719270 70 17917712374715556927", "12013929 94 18270683181196038198", "12082328 90 18261111911512828831", "12144603 126 18411138039518083732", "12643181 29 18343584058340743551", "12728208 25 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65221, 10, -2 }, { 3438, 10, -2 }, { 283, 10, -2 }, { 99, 10, -2 }, { 3084, 10, -2 }, { 254, 10, -2 }, { -4, 10, -2 }, { 73, 10, -2 }, { 17, 10, -1 }, { -249, 10, -2 }, { -21, 10, -2 }, { -53, 10, -2 }, { 24, 10, -2 }, { -106, 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 { 1392845, 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 { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 130, 21, 67, 20, 68, 134, 167, 92, 103, 69, 158, 13, 23, 129, 98, 182, 91, 58, 89, 83, 143, 57, 153, 185, 187, 137, 25, 97, 35, 128, 138, 120, 150, 173, 40, 127, 126, 121, 179, 176, 30, 159, 53, 75, 65, 41, 100, 63, 117, 84, 142, 133, 64, 135, 76, 186, 124, 11, 114, 122, 56, 77, 55, 94, 48, 22, 95, 132, 148, 174, 62, 51, 90, 17, 38, 99, 112, 60, 115, 105, 172, 81, 43, 6, 101, 15, 123, 110, 71, 136, 166, 3, 5, 44, 59, 54, 36, 66, 140, 184, 156, 113, 171, 28, 80, 73, 107, 170, 154, 151, 47, 96, 155, 180, 86, 149, 26, 118, 160, 162, 109, 61, 104, 152, 116, 144, 45, 157, 183, 16, 165, 181, 78, 168, 178, 18, 14, 31, 141, 50, 82, 70, 42, 146, 24, 85, 88, 102, 169, 164, 33, 93, 131, 163, 106, 188, 111, 32, 46, 49, 145, 29, 79, 108, 147, 139, 87, 119, 74, 72, 161, 7, 52, 177, 9, 8, 4, 37, 27, 10, 2, 39, 19, 34, 125, 12, 175 } } } } }, 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 -0.57", "10 0.37", "11 0.3", "16 0.72", "17 0.69", "18 0.41", "19 0.31", "2 -0.36", "21 0.12", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.37", "29 0.37", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.87", "45 0.4", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 -0.55", "8 -0.62", "9 -0.84" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "4 4 6 8 16 cation", "6 10 11 12 13 14 15 rings", "6 19 20 22 23 26 27 rings", "6 21 24 25 30 31 32 rings", "6 6 8 16 18 19 20 rings" } } }, count { heavy-atom 34, 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 12 } } }