PC-Compounds ::= { { id { id cid 55631084 }, 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 }, element { s, 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, 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, 1, 1, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 2, 3, 7, 15, 15, 17, 19, 23, 10, 11, 19, 21, 43, 22, 23, 44, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 16, 18, 40, 18, 19, 41, 23, 26, 27, 42, 24, 25, 28, 29, 28, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, 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, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -47068, 10, -4 }, { -38162, 10, -4 }, { -59191, 10, -4 }, { -24203, 10, -4 }, { -1076, 10, -4 }, { 61239, 10, -4 }, { -5099, 10, -3 }, { 2379, 10, -4 }, { 57558, 10, -4 }, { -61246, 10, -4 }, { -39307, 10, -4 }, { -66287, 10, -4 }, { -44034, 10, -4 }, { -54792, 10, -4 }, { -37644, 10, -4 }, { -41739, 10, -4 }, { -19668, 10, -4 }, { -30066, 10, -4 }, { -5721, 10, -4 }, { 80118, 10, -4 }, { 16335, 10, -4 }, { 43815, 10, -4 }, { 65311, 10, -4 }, { 22318, 10, -4 }, { 24095, 10, -4 }, { 86789, 10, -4 }, { 87345, 10, -4 }, { 36057, 10, -4 }, { 37834, 10, -4 }, { -69775, 10, -4 }, { -56964, 10, -4 }, { -34318, 10, -4 }, { -32089, 10, -4 }, { -7355, 10, -3 }, { -71508, 10, -4 }, { -48077, 10, -4 }, { -3554, 10, -3 }, { -50427, 10, -4 }, { -58567, 10, -4 }, { -51858, 10, -4 }, { -29385, 10, -4 }, { 80873, 10, -4 }, { -2454, 10, -4 }, { 62479, 10, -4 }, { 16375, 10, -4 }, { 20189, 10, -4 }, { 86787, 10, -4 }, { 97177, 10, -4 }, { 81497, 10, -4 }, { 86786, 10, -4 }, { 82818, 10, -4 }, { 97903, 10, -4 }, { 39945, 10, -4 }, { 4377, 10, -3 } }, y { { -412, 10, -4 }, { -6236, 10, -4 }, { 6377, 10, -4 }, { 9017, 10, -4 }, { 28195, 10, -4 }, { -17987, 10, -4 }, { -12284, 10, -4 }, { 9433, 10, -4 }, { 853, 10, -4 }, { -8178, 10, -4 }, { -19063, 10, -4 }, { -20474, 10, -4 }, { -31508, 10, -4 }, { -28087, 10, -4 }, { 10722, 10, -4 }, { 21581, 10, -4 }, { 18897, 10, -4 }, { 26889, 10, -4 }, { 19374, 10, -4 }, { -8058, 10, -4 }, { 7272, 10, -4 }, { 299, 10, -3 }, { -918, 10, -3 }, { -3288, 10, -4 }, { 15692, 10, -4 }, { -21793, 10, -4 }, { 1134, 10, -4 }, { -5429, 10, -4 }, { 13551, 10, -4 }, { -347, 10, -3 }, { -101, 10, -3 }, { -12297, 10, -4 }, { -22094, 10, -4 }, { -1746, 10, -3 }, { -27132, 10, -4 }, { -38752, 10, -4 }, { -36303, 10, -4 }, { -21986, 10, -4 }, { -37267, 10, -4 }, { 25243, 10, -4 }, { 35478, 10, -4 }, { -3749, 10, -4 }, { 2766, 10, -4 }, { 7488, 10, -4 }, { -9917, 10, -4 }, { 2406, 10, -3 }, { -26505, 10, -4 }, { -20998, 10, -4 }, { -28498, 10, -4 }, { -2772, 10, -4 }, { 11107, 10, -4 }, { 2222, 10, -4 }, { -13799, 10, -4 }, { 20185, 10, -4 } }, z { { 1625, 10, -3 }, { 26048, 10, -4 }, { 20277, 10, -4 }, { 5244, 10, -4 }, { -1335, 10, -3 }, { 9496, 10, -4 }, { 4524, 10, -4 }, { 314, 10, -4 }, { -4065, 10, -4 }, { -5515, 10, -4 }, { -1832, 10, -4 }, { -13, 10, -1 }, { -9273, 10, -4 }, { -19544, 10, -4 }, { 6311, 10, -4 }, { -1073, 10, -4 }, { -2909, 10, -4 }, { -7062, 10, -4 }, { -5691, 10, -4 }, { -1789, 10, -4 }, { -784, 10, -4 }, { -2969, 10, -4 }, { 1974, 10, -4 }, { 6093, 10, -4 }, { -8751, 10, -4 }, { -2121, 10, -4 }, { 8041, 10, -4 }, { 5, 10, -1 }, { -9844, 10, -4 }, { -527, 10, -4 }, { -12601, 10, -4 }, { -8853, 10, -4 }, { 5822, 10, -4 }, { -20629, 10, -4 }, { -6014, 10, -4 }, { -2093, 10, -4 }, { -14263, 10, -4 }, { -27546, 10, -4 }, { -24181, 10, -4 }, { -2054, 10, -4 }, { -13588, 10, -4 }, { -11851, 10, -4 }, { 6307, 10, -4 }, { -10011, 10, -4 }, { 12332, 10, -4 }, { -14363, 10, -4 }, { 7771, 10, -4 }, { -5493, 10, -4 }, { -8978, 10, -4 }, { 18262, 10, -4 }, { 8094, 10, -4 }, { 5352, 10, -4 }, { 10626, 10, -4 }, { -16087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0350DCEC00000001" }, { 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 { 558879, 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 { 55842, 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 14117803500546500385", "10391435 84 17603868966074567864", "10930396 42 16415209966806870827", "11135926 11 16732984193460886216", "11181472 205 9439402459444134090", "11273773 46 18262795298613295775", "11393246 34 18413388713544208334", "11963148 33 18264201427629324510", "12596602 18 17489592293955808593", "12760667 363 18333734623945704329", "12838863 1 17845362418993220623", "13008946 119 17770504136874566521", "13782708 43 18342453738680334320", "14068700 675 18272087244970958257", "14344974 204 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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 { { 55637, 10, -2 }, { 2453, 10, -2 }, { 316, 10, -2 }, { 15, 10, -1 }, { 4323, 10, -2 }, { 66, 10, -2 }, { -57, 10, -2 }, { 1781, 10, -2 }, { -177, 10, -2 }, { -44, 10, -1 }, { 16, 10, -1 }, { -26, 10, -1 }, { 22, 10, -2 }, { -245, 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 { 1157209, 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 { 3169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 25, 9, 14, 36, 21, 13, 12, 5, 31, 41, 7, 3, 18, 28, 29, 19, 34, 24, 27, 2, 16, 39, 23, 26, 32, 40, 4, 38, 10, 30, 6, 17, 20, 22, 15, 11, 35, 33, 37 } } } } }, 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 { "32", "1 1.5", "10 0.36", "11 0.36", "15 0.08", "16 -0.15", "17 0.05", "18 -0.15", "19 0.71", "2 -0.65", "20 0.06", "21 0.12", "22 0.12", "23 0.57", "24 -0.15", "25 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "4 -0.28", "40 0.15", "41 0.15", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "5 -0.57", "53 0.15", "54 0.15", "6 -0.57", "7 -0.85", "8 -0.55", "9 -0.55" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "3 20 26 27 hydrophobe", "5 4 15 16 17 18 rings", "6 21 22 24 25 28 29 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 6 } } }