PC-Compounds ::= { { id { id cid 71219386 }, 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 }, element { f, f, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31 }, aid2 { 27, 30, 9, 20, 14, 23, 10, 50, 16, 53, 21, 57, 13, 18, 48, 10, 11, 15, 13, 32, 12, 33, 34, 19, 35, 36, 37, 38, 16, 17, 39, 40, 41, 42, 18, 43, 21, 44, 45, 46, 47, 20, 24, 25, 22, 49, 23, 26, 29, 27, 51, 28, 52, 30, 54, 28, 56, 31, 55, 31, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 18, bottom 14, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 22, bottom 17, below 49, parity counterclockwise, 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, 57, 58 }, conformers { { x { { -16651, 10, -4 }, { 6241, 10, -3 }, { -31225, 10, -4 }, { 23586, 10, -4 }, { -38274, 10, -4 }, { 17825, 10, -4 }, { 25202, 10, -4 }, { -10706, 10, -4 }, { -39242, 10, -4 }, { -30012, 10, -4 }, { -50262, 10, -4 }, { -44417, 10, -4 }, { -19613, 10, -4 }, { 16554, 10, -4 }, { -4583, 10, -3 }, { 853, 10, -3 }, { 26228, 10, -4 }, { -714, 10, -4 }, { -3408, 10, -3 }, { -28127, 10, -4 }, { 33784, 10, -4 }, { 38539, 10, -4 }, { 33197, 10, -4 }, { -30045, 10, -4 }, { -18535, 10, -4 }, { 484, 10, -2 }, { -20403, 10, -4 }, { -14678, 10, -4 }, { 37876, 10, -4 }, { 5296, 10, -3 }, { 47723, 10, -4 }, { -24695, 10, -4 }, { -56657, 10, -4 }, { -56849, 10, -4 }, { -39819, 10, -4 }, { -52503, 10, -4 }, { -24355, 10, -4 }, { -13735, 10, -4 }, { 9724, 10, -4 }, { -51188, 10, -4 }, { -53113, 10, -4 }, { -387, 10, -2 }, { 2705, 10, -4 }, { 20769, 10, -4 }, { 33567, 10, -4 }, { 5192, 10, -4 }, { -5697, 10, -4 }, { -6156, 10, -4 }, { 42276, 10, -4 }, { -42207, 10, -4 }, { -34433, 10, -4 }, { -13958, 10, -4 }, { 12712, 10, -4 }, { 52619, 10, -4 }, { 33844, 10, -4 }, { -7176, 10, -4 }, { 222, 10, -2 }, { 51309, 10, -4 } }, y { { 48502, 10, -4 }, { 18059, 10, -4 }, { -4343, 10, -4 }, { -15676, 10, -4 }, { -21727, 10, -4 }, { -34023, 10, -4 }, { 16569, 10, -4 }, { -19776, 10, -4 }, { -10532, 10, -4 }, { -15482, 10, -4 }, { -1098, 10, -4 }, { 11899, 10, -4 }, { -25507, 10, -4 }, { -11779, 10, -4 }, { -2272, 10, -3 }, { -23875, 10, -4 }, { -7151, 10, -4 }, { -29486, 10, -4 }, { 17206, 10, -4 }, { 8902, 10, -4 }, { 5199, 10, -4 }, { 3264, 10, -4 }, { -6863, 10, -4 }, { 30599, 10, -4 }, { 14041, 10, -4 }, { 11708, 10, -4 }, { 35678, 10, -4 }, { 27408, 10, -4 }, { -8685, 10, -4 }, { 9951, 10, -4 }, { -261, 10, -4 }, { -7196, 10, -4 }, { -5796, 10, -4 }, { 1471, 10, -4 }, { 10307, 10, -4 }, { 19194, 10, -4 }, { -34705, 10, -4 }, { -28686, 10, -4 }, { -3581, 10, -4 }, { -29059, 10, -4 }, { -19401, 10, -4 }, { -28832, 10, -4 }, { -21243, 10, -4 }, { -4932, 10, -4 }, { -15029, 10, -4 }, { -33046, 10, -4 }, { -38384, 10, -4 }, { -1155, 10, -3 }, { 7155, 10, -4 }, { -14733, 10, -4 }, { 37167, 10, -4 }, { 7646, 10, -4 }, { -41584, 10, -4 }, { 19685, 10, -4 }, { -16624, 10, -4 }, { 31354, 10, -4 }, { 17759, 10, -4 }, { -1655, 10, -4 } }, z { { -3052, 10, -4 }, { 2015, 10, -3 }, { -733, 10, -3 }, { 697, 10, -4 }, { 23914, 10, -4 }, { -19639, 10, -4 }, { -1755, 10, -3 }, { -769, 10, -4 }, { 2909, 10, -4 }, { 14146, 10, -4 }, { 7998, 10, -4 }, { 13349, 10, -4 }, { 9229, 10, -4 }, { -11195, 10, -4 }, { -3715, 10, -4 }, { -15852, 10, -4 }, { -22111, 10, -4 }, { -502, 10, -3 }, { 3866, 10, -4 }, { -5701, 10, -4 }, { -17273, 10, -4 }, { -315, 10, -3 }, { 4934, 10, -4 }, { 4749, 10, -4 }, { -14475, 10, -4 }, { 2148, 10, -4 }, { -3963, 10, -4 }, { -13594, 10, -4 }, { 17975, 10, -4 }, { 15216, 10, -4 }, { 23111, 10, -4 }, { 18975, 10, -4 }, { 15552, 10, -4 }, { -426, 10, -4 }, { 23168, 10, -4 }, { 14621, 10, -4 }, { 5618, 10, -4 }, { 17955, 10, -4 }, { -8636, 10, -4 }, { 3419, 10, -4 }, { -11227, 10, -4 }, { -9344, 10, -4 }, { -24767, 10, -4 }, { -31352, 10, -4 }, { -24242, 10, -4 }, { 3519, 10, -4 }, { -909, 10, -3 }, { 3158, 10, -4 }, { -23924, 10, -4 }, { 29399, 10, -4 }, { 12218, 10, -4 }, { -21982, 10, -4 }, { -22991, 10, -4 }, { -3914, 10, -4 }, { 24208, 10, -4 }, { -20382, 10, -4 }, { -26722, 10, -4 }, { 33267, 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 "043EB8BA00000003" }, { 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 { 85217, 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 { 71111, 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 { "10256941 240 17535725439647110060", "10369192 42 17202760544229755336", "10670039 82 18336001817169936630", "10764073 3 17544735856449526906", "10842077 115 17829602868784985813", "11112241 14 17846778507853168057", "11595378 159 17968101897383649346", "12128747 34 18262792944501550578", "12596602 18 17241042223309500866", "12633257 1 17967538977495070822", "12788726 201 18115322170705101341", "12925494 130 17255689595251662097", "13402501 40 18272929440190500280", "13642711 20 17131542890827709162", "13726171 33 18119278213774831652", "14081887 123 18410300172807976949", "14178342 30 18191305970547827820", "14251764 38 18267858381083957906", "14289585 56 14476701714441581656", "14932701 244 15552163822671592694", "14950920 106 17531800393889351810", "150020 26 16380870843363564131", "15297060 5 17981647876364053492", "16067690 210 18187359952154280928", "18393751 57 18128813229949760123", "19309040 13 14762111997422692754", "19315092 285 16371847546318541410", "20764821 26 18197488739147547684", "21591340 35 17044290870749516032", "23559900 14 18194137230137338047", "24771293 8 18343023303242159417", "24941158 1 17058374674234760574", "25019877 29 16771835604475313007", "392239 28 18336543910256070945", "469060 322 18057307573938119039", "474144 1 17678474162365691428", "4742675 86 18338780244034591551", "508706 21 18264216807130900735", "5895379 119 18189065222164620468", "6004065 56 18268986652651271383", "653340 110 18339081484393262565", "6823239 73 18194706794704145332", "7399639 24 18273218586401307927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58909, 10, -2 }, { 1194, 10, -2 }, { 436, 10, -2 }, { 218, 10, -2 }, { 777, 10, -2 }, { 235, 10, -2 }, { 24, 10, -2 }, { 262, 10, -2 }, { 697, 10, -2 }, { -384, 10, -2 }, { -94, 10, -2 }, { 22, 10, -1 }, { -48, 10, -2 }, { 179, 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 { 127237, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 23, 27, 20, 61, 39, 11, 10, 96, 77, 28, 82, 24, 50, 52, 57, 72, 89, 99, 90, 60, 43, 87, 8, 19, 42, 73, 98, 18, 32, 71, 2, 44, 15, 12, 45, 33, 97, 4, 54, 49, 21, 69, 30, 6, 7, 16, 92, 63, 75, 74, 55, 94, 51, 66, 100, 1, 26, 84, 65, 64, 83, 86, 46, 70, 53, 31, 62, 34, 91, 35, 67, 37, 47, 79, 40, 13, 76, 80, 25, 78, 48, 17, 95, 41, 88, 59, 85, 36, 68, 9, 29, 56, 14, 81, 38, 5, 93, 58, 22 } } } } }, 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 { "38", "1 -0.19", "10 0.28", "12 0.14", "13 0.27", "14 0.28", "16 0.28", "18 0.27", "19 -0.14", "2 -0.19", "20 0.08", "21 0.42", "22 -0.14", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 -0.15", "4 -0.36", "48 0.36", "5 -0.68", "50 0.4", "51 0.15", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "6 -0.68", "7 -0.68", "8 -0.9", "9 0.28" } }, { 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 { 76, 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 { "14", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 19 20 24 25 27 28 rings", "6 22 23 26 29 30 31 rings", "6 3 9 11 12 19 20 rings", "6 4 14 17 21 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }