PC-Compounds ::= { { id { id cid 60193626 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 18, 20, 63, 30, 31, 8, 12, 18, 14, 15, 26, 13, 19, 27, 8, 9, 10, 11, 32, 33, 13, 16, 14, 34, 35, 15, 36, 37, 13, 20, 38, 39, 40, 41, 42, 19, 25, 18, 21, 22, 43, 28, 44, 45, 23, 46, 47, 24, 48, 49, 24, 50, 51, 52, 53, 29, 54, 55, 56, 57, 58, 59, 60, 30, 61, 30, 62, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 20, below 38, parity clockwise, 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 }, conformers { { x { { -40501, 10, -4 }, { -5422, 10, -4 }, { 57965, 10, -4 }, { -20711, 10, -4 }, { 6719, 10, -4 }, { 10928, 10, -4 }, { -1222, 10, -4 }, { -14245, 10, -4 }, { 7231, 10, -4 }, { 5381, 10, -4 }, { -5687, 10, -4 }, { -12799, 10, -4 }, { 1445, 10, -4 }, { 13257, 10, -4 }, { 4188, 10, -4 }, { 20949, 10, -4 }, { -39707, 10, -4 }, { -33786, 10, -4 }, { 22901, 10, -4 }, { -14213, 10, -4 }, { -54924, 10, -4 }, { -36923, 10, -4 }, { -60154, 10, -4 }, { -50554, 10, -4 }, { 32072, 10, -4 }, { 14804, 10, -4 }, { 8718, 10, -4 }, { 35143, 10, -4 }, { 44396, 10, -4 }, { 45912, 10, -4 }, { 58839, 10, -4 }, { -11893, 10, -4 }, { -21357, 10, -4 }, { 11769, 10, -4 }, { -2528, 10, -4 }, { -1525, 10, -3 }, { -7603, 10, -4 }, { -16426, 10, -4 }, { 23478, 10, -4 }, { 14227, 10, -4 }, { -342, 10, -4 }, { 13439, 10, -4 }, { -36154, 10, -4 }, { -24456, 10, -4 }, { -11487, 10, -4 }, { -58394, 10, -4 }, { -58704, 10, -4 }, { -31861, 10, -4 }, { -30502, 10, -4 }, { -59619, 10, -4 }, { -70517, 10, -4 }, { -53081, 10, -4 }, { -50796, 10, -4 }, { 31404, 10, -4 }, { 16368, 10, -4 }, { 9648, 10, -4 }, { 24605, 10, -4 }, { 11164, 10, -4 }, { -1621, 10, -4 }, { 15071, 10, -4 }, { 35769, 10, -4 }, { 5279, 10, -3 }, { -6435, 10, -4 }, { 69119, 10, -4 }, { 52311, 10, -4 }, { 57052, 10, -4 } }, y { { -10434, 10, -4 }, { 14945, 10, -4 }, { 16583, 10, -4 }, { 1034, 10, -4 }, { -42335, 10, -4 }, { 19458, 10, -4 }, { -1524, 10, -3 }, { -1065, 10, -3 }, { -2633, 10, -4 }, { -25784, 10, -4 }, { -21567, 10, -4 }, { 13529, 10, -4 }, { 9982, 10, -4 }, { -37072, 10, -4 }, { -31701, 10, -4 }, { -394, 10, -4 }, { 12125, 10, -4 }, { -99, 10, -4 }, { 13477, 10, -4 }, { 20909, 10, -4 }, { 12165, 10, -4 }, { 1219, 10, -3 }, { 7098, 10, -4 }, { 13289, 10, -4 }, { -8453, 10, -4 }, { -52962, 10, -4 }, { 33779, 10, -4 }, { 19461, 10, -4 }, { -2656, 10, -4 }, { 11136, 10, -4 }, { 30821, 10, -4 }, { -8007, 10, -4 }, { -18976, 10, -4 }, { -20855, 10, -4 }, { -30783, 10, -4 }, { -26805, 10, -4 }, { -13803, 10, -4 }, { 19883, 10, -4 }, { -33899, 10, -4 }, { -45171, 10, -4 }, { -3599, 10, -3 }, { -26786, 10, -4 }, { 21241, 10, -4 }, { 20386, 10, -4 }, { 31458, 10, -4 }, { 22475, 10, -4 }, { 6265, 10, -4 }, { 3018, 10, -4 }, { 20588, 10, -4 }, { -384, 10, -3 }, { 10097, 10, -4 }, { 23839, 10, -4 }, { 8245, 10, -4 }, { -19224, 10, -4 }, { -61106, 10, -4 }, { -57333, 10, -4 }, { -49343, 10, -4 }, { 37859, 10, -4 }, { 36004, 10, -4 }, { 3828, 10, -3 }, { 30264, 10, -4 }, { -9113, 10, -4 }, { 19752, 10, -4 }, { 33409, 10, -4 }, { 35232, 10, -4 }, { 35012, 10, -4 } }, z { { -373, 10, -3 }, { -30601, 10, -4 }, { 9861, 10, -4 }, { -7973, 10, -4 }, { 2917, 10, -4 }, { -2566, 10, -4 }, { -6471, 10, -4 }, { -14146, 10, -4 }, { -4088, 10, -4 }, { -15768, 10, -4 }, { 6946, 10, -4 }, { -795, 10, -3 }, { -5025, 10, -4 }, { -9075, 10, -4 }, { 12663, 10, -4 }, { -217, 10, -4 }, { 3154, 10, -4 }, { -3171, 10, -4 }, { 379, 10, -4 }, { -21274, 10, -4 }, { 1614, 10, -4 }, { 18228, 10, -4 }, { 14979, 10, -4 }, { 24976, 10, -4 }, { 3053, 10, -4 }, { 8894, 10, -4 }, { -2164, 10, -4 }, { 3655, 10, -4 }, { 6373, 10, -4 }, { 6611, 10, -4 }, { 9915, 10, -4 }, { -24524, 10, -4 }, { -14759, 10, -4 }, { -23213, 10, -4 }, { -21552, 10, -4 }, { 5556, 10, -4 }, { 14469, 10, -4 }, { 142, 10, -4 }, { -7007, 10, -4 }, { -16433, 10, -4 }, { 21693, 10, -4 }, { 15841, 10, -4 }, { -1704, 10, -4 }, { -25112, 10, -4 }, { -20346, 10, -4 }, { 126, 10, -4 }, { -6794, 10, -4 }, { 21476, 10, -4 }, { 21092, 10, -4 }, { 15436, 10, -4 }, { 16777, 10, -4 }, { 2658, 10, -3 }, { 34678, 10, -4 }, { 3316, 10, -4 }, { 1732, 10, -4 }, { 17518, 10, -4 }, { 12206, 10, -4 }, { -12001, 10, -4 }, { 504, 10, -4 }, { 5501, 10, -4 }, { 3732, 10, -4 }, { 8835, 10, -4 }, { -38991, 10, -4 }, { 12657, 10, -4 }, { 17525, 10, -4 }, { -46, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B5A00000001" }, { 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 { 905298, 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 { 55996, 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 { "10382601 240 18269841925777521935", "10493431 412 18341046414867188952", "10674148 151 17775012259291233580", "10906281 52 18269561692690022724", "11115154 58 16834570559902257503", "11421498 54 17775010025048507913", "11445158 3 17531247317617273596", "11578080 2 17172645753398745822", "11763715 3 13551763850842470750", "12422481 6 18263073340707486600", "12633257 1 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"3411729 13 18200600189929717459", "3633792 109 18194379299443411093", "474 4 18342178860451604627", "5104073 3 18193820752079342632", "5171179 24 17975694983299432859", "5265222 85 18334299765007732300", "56638632 10 18272361014534480881", "58260988 521 18114191795859327738", "58807428 26 18411138047506696362", "59755656 215 18263927626983023382", "79837 15 18267588094518561819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60541, 10, -2 }, { 1055, 10, -2 }, { 501, 10, -2 }, { 183, 10, -2 }, { 381, 10, -2 }, { 681, 10, -2 }, { -45, 10, -2 }, { -983, 10, -2 }, { 724, 10, -2 }, { -518, 10, -2 }, { 77, 10, -2 }, { 169, 10, -2 }, { -51, 10, -2 }, { 12, 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 { 1309335, 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 { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 16, 14, 17, 15, 10, 19, 13, 6, 3, 11, 4, 8, 12, 18, 7, 5, 2 } } } } }, 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 { "28", "1 -0.57", "12 0.48", "13 -0.33", "14 0.27", "15 0.27", "17 0.06", "18 0.57", "19 -0.15", "2 -0.68", "20 0.28", "25 -0.15", "26 0.27", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "4 -0.66", "5 -0.81", "54 0.15", "6 0.05", "61 0.15", "62 0.15", "63 0.4", "7 0.18", "8 0.3", "9 -0.18" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "5 17 21 22 23 24 rings", "5 6 9 13 16 19 rings", "6 16 19 25 28 29 30 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }