PC-Compounds ::= { { id { id cid 60194066 }, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 16, 19, 26, 63, 32, 33, 9, 10, 16, 11, 14, 19, 13, 20, 29, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 13, 15, 14, 26, 40, 20, 28, 17, 24, 25, 41, 21, 22, 23, 42, 21, 30, 43, 44, 23, 45, 46, 47, 48, 27, 49, 50, 27, 51, 52, 53, 54, 55, 56, 31, 57, 58, 59, 60, 32, 61, 32, 62, 64, 65, 66 }, order { double, double, 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, 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, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 26, below 40, 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 { { 25809, 10, -4 }, { -3466, 10, -3 }, { -41234, 10, -4 }, { 39428, 10, -4 }, { 15259, 10, -4 }, { -23402, 10, -4 }, { -4505, 10, -4 }, { 677, 10, -4 }, { 3158, 10, -4 }, { 12614, 10, -4 }, { -12563, 10, -4 }, { 2464, 10, -4 }, { -8625, 10, -4 }, { -22747, 10, -4 }, { 1376, 10, -3 }, { 25548, 10, -4 }, { 36643, 10, -4 }, { -55204, 10, -4 }, { -33853, 10, -4 }, { 9077, 10, -4 }, { -44618, 10, -4 }, { -68701, 10, -4 }, { -67019, 10, -4 }, { 33136, 10, -4 }, { 47411, 10, -4 }, { -27891, 10, -4 }, { 47574, 10, -4 }, { 27447, 10, -4 }, { -13076, 10, -4 }, { 17444, 10, -4 }, { 35911, 10, -4 }, { 3097, 10, -3 }, { 33768, 10, -4 }, { -4005, 10, -4 }, { 5059, 10, -4 }, { 2072, 10, -3 }, { 9991, 10, -4 }, { -12176, 10, -4 }, { -1465, 10, -3 }, { -29045, 10, -4 }, { 41309, 10, -4 }, { -51426, 10, -4 }, { -40057, 10, -4 }, { -48968, 10, -4 }, { -70503, 10, -4 }, { -73916, 10, -4 }, { -71067, 10, -4 }, { -67706, 10, -4 }, { 3064, 10, -3 }, { 25468, 10, -4 }, { 43982, 10, -4 }, { 56802, 10, -4 }, { -21935, 10, -4 }, { -27813, 10, -4 }, { 54756, 10, -4 }, { 48807, 10, -4 }, { 31579, 10, -4 }, { -9721, 10, -4 }, { -23378, 10, -4 }, { -12422, 10, -4 }, { 13109, 10, -4 }, { 46458, 10, -4 }, { -44322, 10, -4 }, { 41892, 10, -4 }, { 26361, 10, -4 }, { 29763, 10, -4 } }, y { { -32198, 10, -4 }, { -23759, 10, -4 }, { 9993, 10, -4 }, { 4658, 10, -3 }, { -2175, 10, -3 }, { -4671, 10, -4 }, { 27339, 10, -4 }, { -9062, 10, -4 }, { -16475, 10, -4 }, { -16838, 10, -4 }, { -12558, 10, -4 }, { 6376, 10, -4 }, { 14403, 10, -4 }, { 10157, 10, -4 }, { 14465, 10, -4 }, { -2901, 10, -3 }, { -32818, 10, -4 }, { -11445, 10, -4 }, { -11472, 10, -4 }, { 27677, 10, -4 }, { -2995, 10, -4 }, { -547, 10, -3 }, { -15541, 10, -4 }, { -43116, 10, -4 }, { -42757, 10, -4 }, { 14479, 10, -4 }, { -48375, 10, -4 }, { 12229, 10, -4 }, { 39015, 10, -4 }, { 38658, 10, -4 }, { 23131, 10, -4 }, { 36141, 10, -4 }, { 59665, 10, -4 }, { -24338, 10, -4 }, { -10243, 10, -4 }, { -10929, 10, -4 }, { -24889, 10, -4 }, { -9983, 10, -4 }, { -2329, 10, -3 }, { 14665, 10, -4 }, { -23783, 10, -4 }, { -1833, 10, -3 }, { 2987, 10, -4 }, { 3784, 10, -4 }, { 4828, 10, -4 }, { -8621, 10, -4 }, { -25463, 10, -4 }, { -12009, 10, -4 }, { -39026, 10, -4 }, { -50393, 10, -4 }, { -50001, 10, -4 }, { -38315, 10, -4 }, { 10172, 10, -4 }, { 25347, 10, -4 }, { -43393, 10, -4 }, { -59196, 10, -4 }, { 2196, 10, -4 }, { 46061, 10, -4 }, { 36251, 10, -4 }, { 43554, 10, -4 }, { 48573, 10, -4 }, { 21323, 10, -4 }, { 12795, 10, -4 }, { 66728, 10, -4 }, { 61003, 10, -4 }, { 62158, 10, -4 } }, z { { 20527, 10, -4 }, { 2061, 10, -4 }, { -21678, 10, -4 }, { 6741, 10, -4 }, { 3134, 10, -4 }, { -507, 10, -3 }, { -272, 10, -3 }, { -4248, 10, -4 }, { 9124, 10, -4 }, { -10238, 10, -4 }, { -11298, 10, -4 }, { -312, 10, -3 }, { -431, 10, -3 }, { -6576, 10, -4 }, { -381, 10, -4 }, { 8589, 10, -4 }, { -1378, 10, -4 }, { 13712, 10, -4 }, { 1284, 10, -4 }, { -301, 10, -4 }, { 7597, 10, -4 }, { 16415, 10, -4 }, { 5418, 10, -4 }, { -12318, 10, -4 }, { 3451, 10, -4 }, { -203, 10, -2 }, { -10919, 10, -4 }, { 2177, 10, -4 }, { -2883, 10, -4 }, { 2038, 10, -4 }, { 4529, 10, -4 }, { 443, 10, -3 }, { 6508, 10, -4 }, { 11693, 10, -4 }, { 17911, 10, -4 }, { -14562, 10, -4 }, { -17179, 10, -4 }, { -21945, 10, -4 }, { -10639, 10, -4 }, { 1127, 10, -4 }, { -5606, 10, -4 }, { 21182, 10, -4 }, { 15567, 10, -4 }, { 23, 10, -3 }, { 13586, 10, -4 }, { 25371, 10, -4 }, { 6994, 10, -4 }, { -4797, 10, -4 }, { -22142, 10, -4 }, { -9417, 10, -4 }, { 10931, 10, -4 }, { 6854, 10, -4 }, { -28422, 10, -4 }, { -21495, 10, -4 }, { -17533, 10, -4 }, { -11792, 10, -4 }, { 2376, 10, -4 }, { 4769, 10, -4 }, { -599, 10, -4 }, { -12801, 10, -4 }, { 1864, 10, -4 }, { 6461, 10, -4 }, { -30461, 10, -4 }, { 8514, 10, -4 }, { 14467, 10, -4 }, { -3378, 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 "03967D1200000001" }, { 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 { 940256, 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 { 56008, 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 { "10290309 65 18192704760039935668", "10411042 1 18267309720592673486", "1100329 8 17834672699694449820", "11297750 10 18187647947460675517", "11488393 25 18410567396671625591", "11578080 2 17241872225317518783", "11763715 3 17977690627169584310", "12293681 160 17181912373258449477", "12788726 201 17328571831098059814", "12988421 55 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24 18335986376736081289", "5265222 85 18045786947369860676", "5385378 56 18339369685668313849", "6673363 416 18125171434098905070", "6691757 9 17549792909878915288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6407, 10, -1 }, { 1148, 10, -2 }, { 801, 10, -2 }, { 141, 10, -2 }, { 1692, 10, -2 }, { 543, 10, -2 }, { 23, 10, -2 }, { -1009, 10, -2 }, { -36, 10, -1 }, { -1683, 10, -2 }, { -85, 10, -2 }, { 106, 10, -2 }, { -54, 10, -2 }, { 272, 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 { 1390767, 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 { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 10, 18, 29, 30, 25, 27, 34, 20, 19, 33, 22, 28, 5, 24, 13, 21, 8, 17, 23, 14, 16, 32, 3, 9, 6, 26, 2, 4, 12, 7, 11, 15 } } } } }, 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 -0.57", "10 0.22", "11 0.3", "12 -0.16", "13 -0.33", "14 0.48", "16 0.58", "17 0.05", "18 -0.19", "19 0.57", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.2", "23 -0.2", "26 0.28", "28 -0.15", "29 0.26", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.36", "42 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.51", "57 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.4", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 96, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 7 cation", "4 17 24 25 27 rings", "4 5 8 9 10 rings", "5 7 12 13 15 20 rings", "6 15 20 28 30 31 32 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 } } }