PC-Compounds ::= { { id { id cid 46937236 }, 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 { o, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 13, 15, 45, 7, 11, 13, 5, 13, 17, 6, 16, 8, 12, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 37, 38, 14, 39, 40, 41, 42, 43, 16, 18, 19, 17, 44, 20, 22, 21, 23, 24, 46, 25, 47, 26, 48, 27, 49, 28, 50, 29, 51, 28, 52, 29, 53, 54, 55 }, order { double, single, single, single, single, single, 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, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 30, parity any, 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 }, conformers { { x { { -35292, 10, -4 }, { 2906, 10, -3 }, { -34072, 10, -4 }, { -15283, 10, -4 }, { -1021, 10, -3 }, { 2995, 10, -4 }, { -32446, 10, -4 }, { -32307, 10, -4 }, { -44159, 10, -4 }, { -45043, 10, -4 }, { -45315, 10, -4 }, { -43239, 10, -4 }, { -2909, 10, -3 }, { -42711, 10, -4 }, { 20404, 10, -4 }, { 6375, 10, -4 }, { -4967, 10, -4 }, { 26704, 10, -4 }, { 23869, 10, -4 }, { 40498, 10, -4 }, { 25537, 10, -4 }, { 18484, 10, -4 }, { 2527, 10, -3 }, { 46073, 10, -4 }, { 28607, 10, -4 }, { 24058, 10, -4 }, { 28339, 10, -4 }, { 37852, 10, -4 }, { 30008, 10, -4 }, { -2277, 10, -3 }, { -32106, 10, -4 }, { -23056, 10, -4 }, { -5348, 10, -3 }, { -43053, 10, -4 }, { -5398, 10, -3 }, { -36363, 10, -4 }, { -44965, 10, -4 }, { -54612, 10, -4 }, { -53302, 10, -4 }, { -41566, 10, -4 }, { -3253, 10, -3 }, { -488, 10, -2 }, { -46895, 10, -4 }, { -6649, 10, -4 }, { 27578, 10, -4 }, { 47106, 10, -4 }, { 24182, 10, -4 }, { 7706, 10, -4 }, { 23886, 10, -4 }, { 56813, 10, -4 }, { 29822, 10, -4 }, { 1766, 10, -3 }, { 29395, 10, -4 }, { 42191, 10, -4 }, { 32371, 10, -4 } }, y { { 1736, 10, -4 }, { 1363, 10, -4 }, { -2745, 10, -4 }, { 3009, 10, -4 }, { 10888, 10, -4 }, { 11152, 10, -4 }, { 559, 10, -3 }, { -317, 10, -3 }, { -12789, 10, -4 }, { -21024, 10, -4 }, { -12131, 10, -4 }, { 16484, 10, -4 }, { 958, 10, -4 }, { 25418, 10, -4 }, { 756, 10, -4 }, { 2927, 10, -4 }, { -2563, 10, -4 }, { 11843, 10, -4 }, { -13418, 10, -4 }, { 12218, 10, -4 }, { -14987, 10, -4 }, { 21277, 10, -4 }, { -24395, 10, -4 }, { 2203, 10, -3 }, { -27532, 10, -4 }, { 31089, 10, -4 }, { -3694, 10, -3 }, { 31465, 10, -4 }, { -38508, 10, -4 }, { 10707, 10, -4 }, { 3065, 10, -4 }, { -9084, 10, -4 }, { -7221, 10, -4 }, { -19474, 10, -4 }, { -27356, 10, -4 }, { -27715, 10, -4 }, { -18351, 10, -4 }, { -635, 10, -3 }, { 12264, 10, -4 }, { 22617, 10, -4 }, { 28784, 10, -4 }, { 34358, 10, -4 }, { 20536, 10, -4 }, { -9592, 10, -4 }, { 1, 10, 0 }, { 498, 10, -3 }, { -6807, 10, -4 }, { 21301, 10, -4 }, { -23426, 10, -4 }, { 22323, 10, -4 }, { -28776, 10, -4 }, { 38427, 10, -4 }, { -45496, 10, -4 }, { 39101, 10, -4 }, { -48282, 10, -4 } }, z { { -24293, 10, -4 }, { -20532, 10, -4 }, { -1254, 10, -4 }, { -14136, 10, -4 }, { -23951, 10, -4 }, { -22676, 10, -4 }, { 10924, 10, -4 }, { 23524, 10, -4 }, { 24112, 10, -4 }, { 11304, 10, -4 }, { -1069, 10, -4 }, { 11576, 10, -4 }, { -13759, 10, -4 }, { -631, 10, -4 }, { -8611, 10, -4 }, { -12365, 10, -4 }, { -6939, 10, -4 }, { 652, 10, -4 }, { -2657, 10, -4 }, { 269, 10, -3 }, { 11103, 10, -4 }, { 6812, 10, -4 }, { -11148, 10, -4 }, { 1089, 10, -3 }, { 16372, 10, -4 }, { 15012, 10, -4 }, { -588, 10, -3 }, { 17051, 10, -4 }, { 788, 10, -3 }, { 10277, 10, -4 }, { 32536, 10, -4 }, { 23582, 10, -4 }, { 25603, 10, -4 }, { 32725, 10, -4 }, { 11541, 10, -4 }, { 10754, 10, -4 }, { -10092, 10, -4 }, { -1551, 10, -4 }, { 12489, 10, -4 }, { 20515, 10, -4 }, { -2826, 10, -4 }, { 1121, 10, -4 }, { -9468, 10, -4 }, { 1099, 10, -4 }, { -24767, 10, -4 }, { -2004, 10, -4 }, { 18108, 10, -4 }, { 5562, 10, -4 }, { -21881, 10, -4 }, { 1248, 10, -3 }, { 27093, 10, -4 }, { 19827, 10, -4 }, { -12485, 10, -4 }, { 2344, 10, -3 }, { 11984, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02CC349400000001" }, { 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 { 926627, 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 { "10794284 68 17484554177970872520", "10928967 22 17459485363786343107", "11007060 377 17840005666782499600", "11370993 144 18263926549294352361", "11421498 54 18120406269907776516", "11578080 2 18261387802383767181", "12128747 34 18191870029008973573", "12160290 23 15720781404408665005", "12549972 3 18116142282068314661", "12596602 18 17845378911150281619", "12633257 1 18056210063896834905", "12788726 201 17258492250110333338", "12892183 10 18411142454628497357", "13224815 77 17967254199994477391", "13533116 47 18409452466976719115", "13583140 156 18343590633476932713", "14178342 30 18190465054516227519", "15142526 21 17699282480119186608", "15475509 84 17908427957092360664", "17809404 112 17531510066964243183", "17913733 40 18340474686369620458", "17974551 9 18119547448357901785", "19315092 285 18126254610974133903", "21421861 104 18269833117300725560", "21796203 349 18269005185014128170", "21864079 5 17918276454482597373", "23559900 14 17604138216978560382", "25222932 49 17772198767528162339", "392239 28 18126566957911283907", "469060 322 17682097109198391327", "58260988 521 18187080707167137362", "6371380 46 17755577144996768445", "6823239 73 17168154403165945026", "7288768 16 17481691371182396896", "7808743 9 15338571542998417537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56514, 10, -2 }, { 1043, 10, -2 }, { 414, 10, -2 }, { 24, 10, -1 }, { 839, 10, -2 }, { 156, 10, -2 }, { -41, 10, -2 }, { -91, 10, -2 }, { 431, 10, -2 }, { -559, 10, -2 }, { 195, 10, -2 }, { 135, 10, -2 }, { -14, 10, -2 }, { 171, 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 { 1216305, 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 { 3086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 83, 50, 117, 120, 58, 77, 85, 8, 98, 56, 22, 47, 39, 29, 101, 92, 88, 75, 103, 13, 112, 97, 27, 37, 51, 48, 78, 62, 73, 72, 5, 80, 2, 70, 14, 4, 76, 20, 102, 60, 41, 96, 87, 31, 24, 6, 69, 61, 49, 59, 17, 10, 99, 114, 26, 19, 109, 43, 115, 36, 113, 74, 93, 45, 71, 40, 64, 53, 90, 108, 110, 16, 21, 44, 116, 35, 122, 89, 23, 66, 82, 11, 95, 33, 121, 94, 32, 107, 84, 25, 38, 86, 63, 91, 123, 55, 28, 79, 106, 111, 65, 100, 52, 104, 68, 34, 67, 118, 30, 3, 12, 7, 15, 42, 105, 46, 9, 54, 119, 57, 81, 18 } } } } }, 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 { "36", "1 -0.57", "11 0.3", "13 0.64", "15 0.75", "16 0.05", "17 -0.3", "18 -0.14", "19 -0.14", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "4 0.56", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.23", "7 0.3" } }, { 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 { 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 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "5 4 5 6 16 17 rings", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }