PC-Compounds ::= { { id { id cid 73604006 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 58, 13, 59, 22, 28, 19, 20, 27, 29, 28, 10, 12, 13, 19, 10, 11, 17, 24, 20, 32, 15, 16, 33, 14, 34, 16, 35, 18, 21, 36, 22, 25, 26, 37, 38, 23, 39, 40, 19, 27, 41, 21, 42, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 8, above 10, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 15, below 44, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -37238, 10, -4 }, { -9804, 10, -4 }, { 33928, 10, -4 }, { -13616, 10, -4 }, { -12544, 10, -4 }, { -26969, 10, -4 }, { 56902, 10, -4 }, { -15728, 10, -4 }, { 6675, 10, -4 }, { -8071, 10, -4 }, { 13417, 10, -4 }, { -29759, 10, -4 }, { -838, 10, -3 }, { -35747, 10, -4 }, { 29192, 10, -4 }, { 6553, 10, -4 }, { 1416, 10, -3 }, { -34462, 10, -4 }, { -20299, 10, -4 }, { -17027, 10, -4 }, { -32135, 10, -4 }, { 3535, 10, -3 }, { 29373, 10, -4 }, { 6779, 10, -4 }, { 34311, 10, -4 }, { 34671, 10, -4 }, { -36095, 10, -4 }, { 45595, 10, -4 }, { -30858, 10, -4 }, { 42576, 10, -4 }, { -20752, 10, -4 }, { -707, 10, -3 }, { 11322, 10, -4 }, { -29326, 10, -4 }, { -13047, 10, -4 }, { -46711, 10, -4 }, { 7672, 10, -4 }, { 11786, 10, -4 }, { 1071, 10, -3 }, { 11757, 10, -4 }, { -415, 10, -2 }, { -37989, 10, -4 }, { -33962, 10, -4 }, { 45972, 10, -4 }, { 33488, 10, -4 }, { 32262, 10, -4 }, { 9906, 10, -4 }, { -3076, 10, -4 }, { 1359, 10, -3 }, { 3156, 10, -3 }, { 30212, 10, -4 }, { 45243, 10, -4 }, { 3105, 10, -3 }, { 32209, 10, -4 }, { 45619, 10, -4 }, { -46425, 10, -4 }, { -34016, 10, -4 }, { -46204, 10, -4 }, { -6061, 10, -4 }, { -31287, 10, -4 }, { -40751, 10, -4 }, { 51951, 10, -4 }, { 36781, 10, -4 }, { 37096, 10, -4 }, { -2013, 10, -3 }, { -10756, 10, -4 }, { -23448, 10, -4 } }, y { { 21945, 10, -4 }, { 34654, 10, -4 }, { -13115, 10, -4 }, { -4282, 10, -4 }, { 4783, 10, -4 }, { -26562, 10, -4 }, { -15484, 10, -4 }, { 11026, 10, -4 }, { 9422, 10, -4 }, { 4241, 10, -4 }, { 9823, 10, -4 }, { 15008, 10, -4 }, { 22219, 10, -4 }, { 928, 10, -4 }, { 10803, 10, -4 }, { 19706, 10, -4 }, { -964, 10, -4 }, { -5022, 10, -4 }, { -5, 10, -4 }, { 3476, 10, -4 }, { 236, 10, -4 }, { 55, 10, -4 }, { 377, 10, -4 }, { 23218, 10, -4 }, { 8287, 10, -4 }, { 24625, 10, -4 }, { -20138, 10, -4 }, { -19733, 10, -4 }, { -3997, 10, -3 }, { -33317, 10, -4 }, { -4624, 10, -3 }, { -6411, 10, -4 }, { -13, 10, -3 }, { 21889, 10, -4 }, { 2383, 10, -3 }, { 1885, 10, -4 }, { 15539, 10, -4 }, { 29305, 10, -4 }, { -391, 10, -4 }, { -11124, 10, -4 }, { -195, 10, -4 }, { 7384, 10, -4 }, { -9895, 10, -4 }, { 2527, 10, -4 }, { -7919, 10, -4 }, { 9577, 10, -4 }, { 31319, 10, -4 }, { 26025, 10, -4 }, { 23421, 10, -4 }, { 16477, 10, -4 }, { -958, 10, -4 }, { 7494, 10, -4 }, { 32703, 10, -4 }, { 27188, 10, -4 }, { 24811, 10, -4 }, { -228, 10, -2 }, { -23382, 10, -4 }, { 23267, 10, -4 }, { 41632, 10, -4 }, { -45641, 10, -4 }, { -40093, 10, -4 }, { -38598, 10, -4 }, { -39088, 10, -4 }, { -3233, 10, -3 }, { -40568, 10, -4 }, { -46103, 10, -4 }, { -56582, 10, -4 } }, z { { 9809, 10, -4 }, { 5251, 10, -4 }, { 87, 10, -3 }, { 24002, 10, -4 }, { -31758, 10, -4 }, { 3686, 10, -4 }, { 1376, 10, -4 }, { 4749, 10, -4 }, { -9497, 10, -4 }, { -734, 10, -3 }, { 4688, 10, -4 }, { -155, 10, -4 }, { 12151, 10, -4 }, { -3364, 10, -4 }, { 49, 10, -2 }, { 14446, 10, -4 }, { -18444, 10, -4 }, { 11084, 10, -4 }, { 14692, 10, -4 }, { -20376, 10, -4 }, { -18431, 10, -4 }, { -4501, 10, -4 }, { -18532, 10, -4 }, { -16522, 10, -4 }, { 19319, 10, -4 }, { 642, 10, -4 }, { 12449, 10, -4 }, { 3324, 10, -4 }, { 98, 10, -3 }, { 8889, 10, -4 }, { -8387, 10, -4 }, { -4691, 10, -4 }, { 8961, 10, -4 }, { -8689, 10, -4 }, { 21957, 10, -4 }, { -4028, 10, -4 }, { 24548, 10, -4 }, { 14614, 10, -4 }, { -28822, 10, -4 }, { -15038, 10, -4 }, { 17985, 10, -4 }, { -24328, 10, -4 }, { -22139, 10, -4 }, { -5742, 10, -4 }, { -2442, 10, -3 }, { -23719, 10, -4 }, { -9894, 10, -4 }, { -20359, 10, -4 }, { -25093, 10, -4 }, { 26054, 10, -4 }, { 23528, 10, -4 }, { 19532, 10, -4 }, { 7059, 10, -4 }, { -9676, 10, -4 }, { 1354, 10, -4 }, { 9914, 10, -4 }, { 22704, 10, -4 }, { 6285, 10, -4 }, { 10896, 10, -4 }, { 10345, 10, -4 }, { -3733, 10, -4 }, { 10856, 10, -4 }, { 1639, 10, -4 }, { 18294, 10, -4 }, { -17735, 10, -4 }, { -3919, 10, -4 }, { -107, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04631BA600000002" }, { 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 { 1519273, 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 { 60928, 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 { "10863032 1 18410581716219814737", "11552529 35 18339926029455696391", "11578080 2 17678721561462551357", "12156800 1 14875257499135041933", "12633257 1 18058469688877429691", "12969540 37 17761772162600519563", "13224815 77 17418096546080751380", "13583140 156 17988074620586609472", "14863182 85 16678383898210083723", "14950920 106 18060148664365086122", "16752209 62 15647043841996561508", "20764821 26 18339632430055860858", "20775530 9 18262514922066771874", "22907989 373 11530481147051964475", "23419403 2 17686311563206336453", "23559900 14 18408884019175236280", "3027735 51 17907565939901902423", "3797600 57 16336134425517304705", "463206 1 18263088884136979498", "469060 322 16913675928867883607", "59444896 2 16400245324872495693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59688, 10, -2 }, { 849, 10, -2 }, { 42, 10, -1 }, { 217, 10, -2 }, { 637, 10, -2 }, { 469, 10, -2 }, { 85, 10, -2 }, { 572, 10, -2 }, { -161, 10, -2 }, { -128, 10, -2 }, { -58, 10, -2 }, { -58, 10, -2 }, { -5, 10, -1 }, { -35, 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 { 1260877, 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 { 3291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 4, 6, 3, 5, 8, 1, 9, 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 { "22", "1 -0.68", "10 0.06", "12 0.28", "13 0.28", "18 0.06", "19 0.45", "2 -0.68", "20 0.45", "21 0.06", "22 0.28", "27 0.28", "28 0.66", "29 0.28", "3 -0.43", "30 0.06", "4 -0.57", "5 -0.57", "58 0.4", "59 0.4", "6 -0.56", "7 -0.57", "8 0.06" } }, { 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 { 68, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 15 25 26 hydrophobe", "6 8 9 10 11 13 16 rings", "6 9 11 15 17 22 23 rings", "8 8 10 12 14 18 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }