PC-Compounds ::= { { id { id cid 71495446 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 16, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 17, bottom 7, below 52, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 21, rbottom 16, parity opposite, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 34, rbottom 68, parity same, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 70, rbottom 36, parity opposite, type planar } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 24118, 10, -4 }, { -2066, 10, -3 }, { -43694, 10, -4 }, { 43484, 10, -4 }, { -3253, 10, -4 }, { -46875, 10, -4 }, { -45959, 10, -4 }, { 3797, 10, -3 }, { 15921, 10, -4 }, { 43294, 10, -4 }, { 20282, 10, -4 }, { 35097, 10, -4 }, { 45771, 10, -4 }, { 1396, 10, -4 }, { -46, 10, -2 }, { -19694, 10, -4 }, { -24314, 10, -4 }, { 40469, 10, -4 }, { 44359, 10, -4 }, { -39518, 10, -4 }, { 2481, 10, -4 }, { 39268, 10, -4 }, { 38239, 10, -4 }, { -10096, 10, -4 }, { 30217, 10, -4 }, { -49091, 10, -4 }, { 1808, 10, -3 }, { -8069, 10, -4 }, { 6342, 10, -4 }, { 3301, 10, -4 }, { -55646, 10, -4 }, { 19776, 10, -4 }, { -50015, 10, -4 }, { -37561, 10, -4 }, { -31834, 10, -4 }, { -18983, 10, -4 }, { 3877, 10, -3 }, { 17013, 10, -4 }, { 4234, 10, -3 }, { 53915, 10, -4 }, { 14581, 10, -4 }, { 18238, 10, -4 }, { 56465, 10, -4 }, { 42393, 10, -4 }, { -4935, 10, -4 }, { -23922, 10, -4 }, { -23601, 10, -4 }, { -20014, 10, -4 }, { 51193, 10, -4 }, { 34257, 10, -4 }, { 47937, 10, -4 }, { -42739, 10, -4 }, { 788, 10, -4 }, { 133, 10, -2 }, { -1257, 10, -4 }, { 35597, 10, -4 }, { -48151, 10, -4 }, { -53393, 10, -4 }, { 36696, 10, -4 }, { 27466, 10, -4 }, { -15764, 10, -4 }, { -1724, 10, -4 }, { 10732, 10, -4 }, { -64719, 10, -4 }, { 10719, 10, -4 }, { 2789, 10, -3 }, { 22161, 10, -4 }, { -54854, 10, -4 }, { -32338, 10, -4 }, { -36613, 10, -4 }, { -20593, 10, -4 }, { -14753, 10, -4 }, { -11623, 10, -4 } }, y { { -17032, 10, -4 }, { -574, 10, -4 }, { -259, 10, -2 }, { 3362, 10, -3 }, { 2189, 10, -4 }, { 11631, 10, -4 }, { -11577, 10, -4 }, { -171, 10, -2 }, { -24499, 10, -4 }, { -31471, 10, -4 }, { -39233, 10, -4 }, { -40091, 10, -4 }, { -7927, 10, -4 }, { -23164, 10, -4 }, { -25908, 10, -4 }, { -2455, 10, -3 }, { -13412, 10, -4 }, { -47606, 10, -4 }, { 6522, 10, -4 }, { -13448, 10, -4 }, { -3107, 10, -3 }, { 16054, 10, -4 }, { 30094, 10, -4 }, { 5908, 10, -4 }, { 39788, 10, -4 }, { 934, 10, -4 }, { 44318, 10, -4 }, { 18484, 10, -4 }, { 37692, 10, -4 }, { 25312, 10, -4 }, { 44, 10, -4 }, { 57202, 10, -4 }, { 5875, 10, -4 }, { 1319, 10, -3 }, { 19063, 10, -4 }, { 26645, 10, -4 }, { -13306, 10, -4 }, { -19829, 10, -4 }, { -35412, 10, -4 }, { -31724, 10, -4 }, { -44345, 10, -4 }, { -44535, 10, -4 }, { -10328, 10, -4 }, { -944, 10, -3 }, { -19768, 10, -4 }, { -22798, 10, -4 }, { -3426, 10, -3 }, { -14913, 10, -4 }, { -47915, 10, -4 }, { -53619, 10, -4 }, { 9033, 10, -4 }, { -5426, 10, -4 }, { -24499, 10, -4 }, { -31847, 10, -4 }, { -41041, 10, -4 }, { 1381, 10, -3 }, { -19888, 10, -4 }, { -26106, 10, -4 }, { 48262, 10, -4 }, { 35275, 10, -4 }, { 21802, 10, -4 }, { 41785, 10, -4 }, { 21465, 10, -4 }, { -5824, 10, -4 }, { 60026, 10, -4 }, { 56312, 10, -4 }, { 65379, 10, -4 }, { 4955, 10, -4 }, { 13885, 10, -4 }, { 18538, 10, -4 }, { 36986, 10, -4 }, { 26822, 10, -4 }, { 22084, 10, -4 } }, z { { -834, 10, -4 }, { 10981, 10, -4 }, { 2318, 10, -3 }, { -6787, 10, -4 }, { 25954, 10, -4 }, { 5506, 10, -4 }, { 4971, 10, -4 }, { -4765, 10, -4 }, { -9949, 10, -4 }, { -4101, 10, -4 }, { -10853, 10, -4 }, { -13321, 10, -4 }, { 4766, 10, -4 }, { -6078, 10, -4 }, { 5694, 10, -4 }, { 6982, 10, -4 }, { 16511, 10, -4 }, { -23026, 10, -4 }, { 794, 10, -4 }, { 17808, 10, -4 }, { 17927, 10, -4 }, { 8703, 10, -4 }, { 3763, 10, -4 }, { 16554, 10, -4 }, { 12268, 10, -4 }, { -78, 10, -4 }, { 4512, 10, -4 }, { 9053, 10, -4 }, { 409, 10, -3 }, { 10936, 10, -4 }, { -13419, 10, -4 }, { -3115, 10, -4 }, { -24092, 10, -4 }, { -23327, 10, -4 }, { -33937, 10, -4 }, { -33269, 10, -4 }, { -15051, 10, -4 }, { -1984, 10, -3 }, { 6096, 10, -4 }, { -6798, 10, -4 }, { -18708, 10, -4 }, { -1479, 10, -4 }, { 4387, 10, -4 }, { 15091, 10, -4 }, { -14276, 10, -4 }, { -2998, 10, -4 }, { 10276, 10, -4 }, { 26485, 10, -4 }, { -24625, 10, -4 }, { -29578, 10, -4 }, { -9166, 10, -4 }, { 24545, 10, -4 }, { 26498, 10, -4 }, { 16689, 10, -4 }, { 20477, 10, -4 }, { 18649, 10, -4 }, { -445, 10, -4 }, { 22552, 10, -4 }, { 14807, 10, -4 }, { 21852, 10, -4 }, { 2182, 10, -4 }, { -1973, 10, -4 }, { 1784, 10, -3 }, { -14283, 10, -4 }, { -8587, 10, -4 }, { -10406, 10, -4 }, { 3765, 10, -4 }, { -33774, 10, -4 }, { -1386, 10, -3 }, { -43691, 10, -4 }, { -36465, 10, -4 }, { -23181, 10, -4 }, { -3996, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442EF1600000001" }, { 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 { 647036, 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 { 45718, 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 { "10258939 38 17610902674764555107", "10556698 54 17610021648544879645", "11093857 51 18057605563422284704", "11227688 84 18056767529646660796", "11285246 1 17762888875614605236", "11477941 20 17841158753610591686", "12788726 201 17473263172215455729", "1361 2 18343017809261692936", "13642711 20 18190440715121112503", "14117953 113 18341897424514981208", "15419008 47 18115323171733395847", "15629462 23 17332800548819763310", "20764821 26 18124860511538872916", "21857420 4 16099600405728244925", "23559900 14 18340779152143535194", "25019877 29 17547022183341222223", "3298306 158 18194402418518999081", "3882209 13 18049705336138175962", "4015057 19 18339922619578717683", "4435113 14 18187365445702093501", "463206 1 17693930796519040500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70067, 10, -2 }, { 111, 10, -1 }, { 762, 10, -2 }, { 276, 10, -2 }, { 612, 10, -2 }, { 507, 10, -2 }, { 166, 10, -2 }, { -313, 10, -2 }, { 384, 10, -2 }, { -1098, 10, -2 }, { 137, 10, -2 }, { 36, 10, -1 }, { -14, 10, -2 }, { 538, 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 { 1423353, 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 { 4017, 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, 81, 31, 41, 43, 73, 45, 82, 18, 16, 46, 79, 5, 75, 51, 27, 26, 37, 49, 40, 53, 67, 66, 60, 44, 77, 58, 74, 17, 42, 34, 61, 48, 14, 83, 59, 20, 70, 28, 30, 80, 25, 52, 9, 78, 76, 15, 65, 63, 23, 69, 12, 8, 24, 62, 68, 36, 50, 19, 35, 10, 56, 6, 47, 38, 64, 33, 55, 3, 72, 32, 22, 21, 11, 54, 57, 71, 13, 39, 4, 29, 2, 7 } } } } }, 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 { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 145 } } }