PC-Compounds ::= { { id { id cid 60580158 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 25, 21, 28, 31, 29, 32, 9, 10, 13, 11, 12, 14, 18, 21, 50, 22, 23, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 16, 17, 18, 46, 19, 47, 20, 20, 48, 49, 22, 25, 24, 26, 27, 51, 28, 52, 30, 53, 29, 30, 54, 55, 56, 57, 58, 59, 60 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 42663, 10, -4 }, { 58, 10, -4 }, { 39054, 10, -4 }, { 66587, 10, -4 }, { -5371, 10, -3 }, { -62914, 10, -4 }, { -486, 10, -3 }, { 22133, 10, -4 }, { -64134, 10, -4 }, { -44681, 10, -4 }, { -71938, 10, -4 }, { -52484, 10, -4 }, { -46263, 10, -4 }, { -70369, 10, -4 }, { -3907, 10, -3 }, { -25297, 10, -4 }, { -46182, 10, -4 }, { -18637, 10, -4 }, { -39521, 10, -4 }, { -25748, 10, -4 }, { 3448, 10, -4 }, { 17785, 10, -4 }, { 35079, 10, -4 }, { 43177, 10, -4 }, { 27463, 10, -4 }, { 37188, 10, -4 }, { 56994, 10, -4 }, { 45015, 10, -4 }, { 58833, 10, -4 }, { 64822, 10, -4 }, { 24884, 10, -4 }, { 80623, 10, -4 }, { -7122, 10, -3 }, { -59773, 10, -4 }, { -39097, 10, -4 }, { -37337, 10, -4 }, { -77538, 10, -4 }, { -79274, 10, -4 }, { -45435, 10, -4 }, { -56832, 10, -4 }, { -53132, 10, -4 }, { -39327, 10, -4 }, { -63658, 10, -4 }, { -77836, 10, -4 }, { -75514, 10, -4 }, { -19755, 10, -4 }, { -56915, 10, -4 }, { -45072, 10, -4 }, { -21328, 10, -4 }, { -379, 10, -4 }, { 26473, 10, -4 }, { 26418, 10, -4 }, { 62235, 10, -4 }, { 75475, 10, -4 }, { 21848, 10, -4 }, { 19762, 10, -4 }, { 21835, 10, -4 }, { 85231, 10, -4 }, { 85001, 10, -4 }, { 82933, 10, -4 } }, y { { 28237, 10, -4 }, { 42446, 10, -4 }, { -3385, 10, -3 }, { -31381, 10, -4 }, { -8498, 10, -4 }, { -32231, 10, -4 }, { 209, 10, -2 }, { 14783, 10, -4 }, { -17072, 10, -4 }, { -16402, 10, -4 }, { -24338, 10, -4 }, { -23657, 10, -4 }, { -1589, 10, -4 }, { -39122, 10, -4 }, { 10541, 10, -4 }, { 10096, 10, -4 }, { 22229, 10, -4 }, { 21339, 10, -4 }, { 33472, 10, -4 }, { 33027, 10, -4 }, { 31109, 10, -4 }, { 27481, 10, -4 }, { 1404, 10, -3 }, { 2299, 10, -4 }, { 36175, 10, -4 }, { -10279, 10, -4 }, { 3536, 10, -4 }, { -21619, 10, -4 }, { -20382, 10, -4 }, { -7805, 10, -4 }, { -34245, 10, -4 }, { -29243, 10, -4 }, { -10975, 10, -4 }, { -24409, 10, -4 }, { -23738, 10, -4 }, { -9945, 10, -4 }, { -17028, 10, -4 }, { -30953, 10, -4 }, { -29772, 10, -4 }, { -16299, 10, -4 }, { 2008, 10, -4 }, { -8338, 10, -4 }, { -45355, 10, -4 }, { -4585, 10, -3 }, { -32138, 10, -4 }, { 979, 10, -4 }, { 22702, 10, -4 }, { 42567, 10, -4 }, { 42133, 10, -4 }, { 12021, 10, -4 }, { 46479, 10, -4 }, { -10747, 10, -4 }, { 13044, 10, -4 }, { -6089, 10, -4 }, { -44734, 10, -4 }, { -28824, 10, -4 }, { -3085, 10, -3 }, { -39046, 10, -4 }, { -25142, 10, -4 }, { -23164, 10, -4 } }, z { { 9797, 10, -4 }, { 6674, 10, -4 }, { -1945, 10, -4 }, { -4844, 10, -4 }, { -5323, 10, -4 }, { 8382, 10, -4 }, { -1357, 10, -4 }, { 1689, 10, -4 }, { -11098, 10, -4 }, { 3131, 10, -4 }, { -9, 10, -3 }, { 14147, 10, -4 }, { -15831, 10, -4 }, { 18898, 10, -4 }, { -10556, 10, -4 }, { -8395, 10, -4 }, { -784, 10, -3 }, { -3518, 10, -4 }, { -296, 10, -3 }, { -8, 10, -2 }, { 345, 10, -3 }, { 495, 10, -3 }, { 3847, 10, -4 }, { 1605, 10, -4 }, { 9527, 10, -4 }, { 895, 10, -4 }, { 152, 10, -4 }, { -1272, 10, -4 }, { -2725, 10, -4 }, { -2012, 10, -4 }, { -357, 10, -4 }, { -6222, 10, -4 }, { -16837, 10, -4 }, { -18013, 10, -4 }, { -2844, 10, -4 }, { 8072, 10, -4 }, { 59, 10, -2 }, { -4858, 10, -4 }, { 19912, 10, -4 }, { 21049, 10, -4 }, { -23624, 10, -4 }, { -2103, 10, -3 }, { 24912, 10, -4 }, { 14537, 10, -4 }, { 25596, 10, -4 }, { -10514, 10, -4 }, { -9482, 10, -4 }, { -847, 10, -4 }, { 2988, 10, -4 }, { -3531, 10, -4 }, { 12642, 10, -4 }, { 2131, 10, -4 }, { 33, 10, -3 }, { -3108, 10, -4 }, { -119, 10, -3 }, { -8381, 10, -4 }, { 9601, 10, -4 }, { -7831, 10, -4 }, { 2942, 10, -4 }, { -15035, 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 "039C613E00000002" }, { 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 { 1012474, 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 { 55829, 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 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"17909252 39 18411135861379126712", "19301676 85 17980190895346930607", "19611394 137 18410860949107870783", "20721686 56 18410850001942660327", "21095086 4 18335707177939615139", "229767 8 18410859875502670407", "23424784 1240 18337951302456604697", "23559900 14 18270103639863742952", "25269216 80 16081092585097144495", "2835820 90 17823707558520853267", "3004659 81 18191021197917233804", "354706 132 17677055616319537406", "3862424 121 18187941623832955439", "3991529 202 18265915695474792699", "404807 78 17970921174716354838", "4073 2 18409444773894135760", "42767 28 18187071833353246963", "437795 163 18337393747868284982", "437795 96 18118685658743610707", "439807 62 18409449176461863557", "4435113 14 17751649986015537139", "4756088 132 18339347686446150623", "484989 97 18411140213146399946", "50009960 94 18117248438269168826", "5104073 3 17917709115157684737", "54583773 228 18408328788168972484", "6422251 121 18335134315460131307", "6431902 208 18412538786671097892", "6698420 124 18198054769532471961", "6700243 42 17458887311075273933", "9980921 52 17700392948857791031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62486, 10, -2 }, { 2221, 10, -2 }, { 654, 10, -2 }, { 114, 10, -2 }, { 252, 10, -2 }, { 31, 10, -2 }, { -16, 10, -2 }, { -2813, 10, -2 }, { 39, 10, -2 }, { 74, 10, -2 }, { -167, 10, -2 }, { 182, 10, -2 }, { -42, 10, -2 }, { 5, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1326488, 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 { 3523, 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 { 2, 83, 120, 74, 35, 53, 95, 24, 70, 51, 92, 121, 55, 88, 105, 52, 50, 89, 90, 60, 104, 75, 42, 49, 94, 61, 82, 43, 86, 115, 37, 58, 107, 18, 54, 34, 117, 109, 67, 77, 135, 110, 87, 11, 79, 84, 102, 68, 78, 45, 62, 46, 23, 127, 93, 69, 6, 41, 31, 28, 108, 128, 98, 114, 129, 66, 8, 100, 96, 26, 133, 7, 40, 131, 81, 32, 130, 113, 25, 85, 39, 44, 30, 73, 91, 80, 38, 106, 20, 126, 122, 10, 65, 124, 15, 132, 22, 111, 125, 64, 118, 72, 3, 56, 103, 119, 19, 101, 112, 1, 57, 123, 48, 76, 63, 12, 27, 99, 59, 97, 134, 33, 71, 17, 116, 5, 47, 21, 36, 29, 13, 16, 4, 9, 14 } } } } }, 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 { "41", "1 -0.08", "10 0.27", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.72", "22 0.14", "23 0.33", "24 0.05", "25 -0.11", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.55", "8 -0.57", "9 0.27" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "1 8 acceptor", "5 1 8 22 23 25 rings", "6 15 16 17 18 19 20 rings", "6 24 26 27 28 29 30 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }