PC-Compounds ::= { { id { id cid 60159189 }, 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 }, element { s, o, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 15, 13, 7, 8, 11, 9, 10, 12, 12, 14, 13, 16, 40, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 38, 39, 15, 17, 41, 18, 20, 23, 24, 19, 42, 21, 25, 22, 43, 22, 26, 44, 27, 45, 28, 46, 47, 48, 49, 50, 51, 52, 29, 53, 29, 54, 55 }, order { single, single, double, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 44091, 10, -4 }, { -29572, 10, -4 }, { -8445, 10, -4 }, { 19779, 10, -4 }, { 39361, 10, -4 }, { -42623, 10, -4 }, { 174, 10, -4 }, { -3016, 10, -4 }, { 14374, 10, -4 }, { 1107, 10, -3 }, { -22104, 10, -4 }, { 33618, 10, -4 }, { -31658, 10, -4 }, { 53063, 10, -4 }, { 57517, 10, -4 }, { -53684, 10, -4 }, { 62017, 10, -4 }, { -63858, 10, -4 }, { -74749, 10, -4 }, { -544, 10, -2 }, { -75467, 10, -4 }, { -65292, 10, -4 }, { 74707, 10, -4 }, { 58041, 10, -4 }, { -85531, 10, -4 }, { -87038, 10, -4 }, { 83422, 10, -4 }, { 66755, 10, -4 }, { 79446, 10, -4 }, { 493, 10, -4 }, { -3816, 10, -4 }, { -9336, 10, -4 }, { -2717, 10, -4 }, { 20188, 10, -4 }, { 14333, 10, -4 }, { 10701, 10, -4 }, { 14976, 10, -4 }, { -25322, 10, -4 }, { -22959, 10, -4 }, { -42946, 10, -4 }, { 67583, 10, -4 }, { -63263, 10, -4 }, { -4693, 10, -3 }, { -65705, 10, -4 }, { 78105, 10, -4 }, { 4822, 10, -3 }, { -8644, 10, -3 }, { -95128, 10, -4 }, { -83451, 10, -4 }, { -96392, 10, -4 }, { -87727, 10, -4 }, { -8605, 10, -3 }, { 93289, 10, -4 }, { 63666, 10, -4 }, { 86228, 10, -4 } }, y { { 26197, 10, -4 }, { 6324, 10, -4 }, { 17954, 10, -4 }, { 14708, 10, -4 }, { 841, 10, -4 }, { 8553, 10, -4 }, { 29608, 10, -4 }, { 6256, 10, -4 }, { 27055, 10, -4 }, { 2923, 10, -4 }, { 20712, 10, -4 }, { 12652, 10, -4 }, { 11004, 10, -4 }, { 2513, 10, -4 }, { 15531, 10, -4 }, { 123, 10, -4 }, { -8687, 10, -4 }, { -1189, 10, -4 }, { -9509, 10, -4 }, { -6888, 10, -4 }, { -1652, 10, -3 }, { -15209, 10, -4 }, { -7241, 10, -4 }, { -21015, 10, -4 }, { -10748, 10, -4 }, { -25472, 10, -4 }, { -18125, 10, -4 }, { -31898, 10, -4 }, { -30453, 10, -4 }, { 32121, 10, -4 }, { 38346, 10, -4 }, { -2548, 10, -4 }, { 8029, 10, -4 }, { 35957, 10, -4 }, { 26217, 10, -4 }, { -535, 10, -4 }, { -5313, 10, -4 }, { 30674, 10, -4 }, { 20446, 10, -4 }, { 13312, 10, -4 }, { 19425, 10, -4 }, { 4292, 10, -4 }, { -6398, 10, -4 }, { -20602, 10, -4 }, { 2148, 10, -4 }, { -22377, 10, -4 }, { -21113, 10, -4 }, { -7394, 10, -4 }, { -4617, 10, -4 }, { -19785, 10, -4 }, { -33503, 10, -4 }, { -30223, 10, -4 }, { -17015, 10, -4 }, { -41497, 10, -4 }, { -38929, 10, -4 } }, z { { -2401, 10, -4 }, { 1542, 10, -3 }, { 1986, 10, -4 }, { -983, 10, -4 }, { -689, 10, -4 }, { -3967, 10, -4 }, { -329, 10, -4 }, { -5031, 10, -4 }, { 4785, 10, -4 }, { -62, 10, -4 }, { 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sval "0395F4D500000001" }, { 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 { 815832, 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 { 40597, 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 11887956553517743469", "10066227 112 9007059054302961743", "10066227 49 18408885144250731231", "10280341 67 10954035826935671806", "10740516 88 18115039618573308795", "11386260 185 16805610308536853060", "11409948 8 18342726418497856170", "11410812 94 16515958160923990924", "117089 54 18269000795667886190", "125118 31 9871753485762150926", "12539765 74 11386360426668368328", "13248334 5 18050568735580745977", "13627175 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"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 { "8", "1 2 acceptor", "1 3 cation", "1 6 donor", "3 4 5 12 cation", "5 1 5 12 14 15 rings", "6 16 18 19 20 21 22 rings", "6 17 23 24 27 28 29 rings", "6 3 4 7 8 9 10 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 3 } } }