PC-Compounds ::= { { id { id cid 56928025 }, 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 { br, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 5, 6, 9, 28, 17, 19, 10, 11, 14, 12, 13, 15, 16, 44, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 21, 22, 19, 18, 20, 23, 20, 24, 25, 45, 26, 46, 27, 47, 29, 48, 30, 49, 30, 50, 29, 51, 31, 32, 52, 53, 33, 54, 34, 55, 35, 56, 35, 57 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -49662, 10, -4 }, { 12394, 10, -4 }, { 21118, 10, -4 }, { 3948, 10, -3 }, { 20034, 10, -4 }, { 15407, 10, -4 }, { 261, 10, -3 }, { -2528, 10, -3 }, { 12007, 10, -4 }, { -5838, 10, -4 }, { -369, 10, -3 }, { -17302, 10, -4 }, { -18642, 10, -4 }, { 15824, 10, -4 }, { -38744, 10, -4 }, { 20996, 10, -4 }, { 25273, 10, -4 }, { 398, 10, -2 }, { 35402, 10, -4 }, { 44695, 10, -4 }, { -4755, 10, -3 }, { -43427, 10, -4 }, { 48748, 10, -4 }, { 58485, 10, -4 }, { -61042, 10, -4 }, { -56917, 10, -4 }, { 62491, 10, -4 }, { -4625, 10, -4 }, { 6735, 10, -3 }, { -65724, 10, -4 }, { -9122, 10, -4 }, { -13551, 10, -4 }, { -22548, 10, -4 }, { -26977, 10, -4 }, { -31475, 10, -4 }, { 45, 10, -4 }, { -10503, 10, -4 }, { 103, 10, -3 }, { -2391, 10, -4 }, { -13301, 10, -4 }, { -23432, 10, -4 }, { -20171, 10, -4 }, { -22832, 10, -4 }, { 2717, 10, -4 }, { -44254, 10, -4 }, { -36805, 10, -4 }, { 45229, 10, -4 }, { 62504, 10, -4 }, { -67909, 10, -4 }, { -60562, 10, -4 }, { 69408, 10, -4 }, { 78051, 10, -4 }, { -76228, 10, -4 }, { -2354, 10, -4 }, { -10269, 10, -4 }, { -25896, 10, -4 }, { -33807, 10, -4 } }, y { { 45154, 10, -4 }, { 2772, 10, -3 }, { -30727, 10, -4 }, { 18072, 10, -4 }, { 38241, 10, -4 }, { 23796, 10, -4 }, { -11848, 10, -4 }, { -1915, 10, -3 }, { 14061, 10, -4 }, { -10727, 10, -4 }, { -16824, 10, -4 }, { -20841, 10, -4 }, { -13631, 10, -4 }, { -8406, 10, -4 }, { -22675, 10, -4 }, { 3615, 10, -4 }, { -19513, 10, -4 }, { -16779, 10, -4 }, { 6846, 10, -4 }, { -4087, 10, -4 }, { -15855, 10, -4 }, { -33026, 10, -4 }, { -27094, 10, -4 }, { -1674, 10, -4 }, { -19386, 10, -4 }, { -36558, 10, -4 }, { -2467, 10, -3 }, { 32515, 10, -4 }, { -11984, 10, -4 }, { -29738, 10, -4 }, { 41346, 10, -4 }, { 2745, 10, -3 }, { 45112, 10, -4 }, { 31216, 10, -4 }, { 40046, 10, -4 }, { -12261, 10, -4 }, { -843, 10, -4 }, { -12358, 10, -4 }, { -27692, 10, -4 }, { -3105, 10, -3 }, { -19301, 10, -4 }, { -2783, 10, -4 }, { -17886, 10, -4 }, { 11236, 10, -4 }, { -7643, 10, -4 }, { -38636, 10, -4 }, { -37081, 10, -4 }, { 8138, 10, -4 }, { -14054, 10, -4 }, { -4464, 10, -3 }, { -32687, 10, -4 }, { -10119, 10, -4 }, { -32488, 10, -4 }, { 45351, 10, -4 }, { 2051, 10, -3 }, { 51989, 10, -4 }, { 27157, 10, -4 } }, z { { -344, 10, -4 }, { -2051, 10, -4 }, { -4298, 10, -4 }, { 7598, 10, -4 }, { 4383, 10, -4 }, { -15688, 10, -4 }, { 154, 10, -3 }, { 901, 10, -4 }, { 7877, 10, -4 }, { 13428, 10, -4 }, { -10688, 10, -4 }, { 13064, 10, -4 }, { -10928, 10, -4 }, { 1845, 10, -4 }, { 594, 10, -4 }, { 4716, 10, -4 }, { -1537, 10, -4 }, { -1505, 10, -4 }, { 4877, 10, -4 }, { 1585, 10, -4 }, { -7803, 10, -4 }, { 8685, 10, -4 }, { -462, 10, -3 }, { 157, 10, -3 }, { -8108, 10, -4 }, { 838, 10, -3 }, { -4628, 10, -4 }, { -1586, 10, -4 }, { -1539, 10, -4 }, { -16, 10, -4 }, { 8231, 10, -4 }, { -11031, 10, -4 }, { 8602, 10, -4 }, { -10661, 10, -4 }, { -844, 10, -4 }, { 22554, 10, -4 }, { 1399, 10, -3 }, { -19525, 10, -4 }, { -11357, 10, -4 }, { 13402, 10, -4 }, { 22031, 10, -4 }, { -11209, 10, -4 }, { -20129, 10, -4 }, { 10949, 10, -4 }, { -1411, 10, -3 }, { 15221, 10, -4 }, { -7066, 10, -4 }, { 3946, 10, -4 }, { -14618, 10, -4 }, { 14653, 10, -4 }, { -7047, 10, -4 }, { -1552, 10, -4 }, { -253, 10, -4 }, { 15724, 10, -4 }, { -18716, 10, -4 }, { 16325, 10, -4 }, { -18079, 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 "0364A71900000001" }, { 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 { 114961, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66017, 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 18267022766081530074", "10119406 146 17621323434114820902", "10864689 126 17617949032490904029", "11991303 11 17971484995867564668", "12156800 1 18196118588845575189", "12166972 35 18129665330155112611", "12645989 146 18269551796948645327", "12788726 201 18334005077878429195", "13383665 225 18261690237575978868", "13383668 254 15841251689708973066", "13590594 115 18412542149868165983", "140371 6 18189623902804420506", "14713325 29 18268991990399120119", "14866123 147 18337954468258756945", "14955137 171 18265895954987434735", "150020 26 17540254676545471609", "15082195 135 17548961704857964207", "15400415 2 17546164100046772256", "15419008 47 17968650627486812087", "15483637 11 18410572851871435385", "15629462 23 18334300851086235043", "15876981 60 18334583421474284695", "15890870 6 18120933898757284125", "15927050 60 17976824177277873754", "15968369 153 18057862749647150036", "16993438 75 18263934237538935993", "17909252 39 18338517568130241560", "18365409 1 18265054622629246909", "19311894 1 18194399992089291048", "20642791 13 18407759214547915594", "20775438 99 17624121707621982734", "21133410 90 17275095138078616745", "21772528 278 17980764840353832629", "23559900 14 18266174122866143203", 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 5, 13, 15, 16, 7, 20, 18, 8, 17, 10, 19, 6, 9, 11, 14, 12, 4, 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 { "49", "1 -0.11", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.11", "15 0.1", "16 0.21", "17 0.47", "18 0.09", "19 0.47", "2 1.45", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.11", "4 -0.57", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.65", "7 -0.84", "8 -0.84", "9 -0.75" } }, { 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 { 62, 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 { "13", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "6 14 16 17 18 19 20 rings", "6 15 21 22 25 26 30 rings", "6 18 20 23 24 27 29 rings", "6 28 31 32 33 34 35 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 35, 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 3 } } }