PC-Compounds ::= { { id { id cid 59214856 }, 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 }, element { s, 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, 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, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 18, 7, 10, 12, 47, 12, 13, 19, 7, 8, 29, 30, 12, 31, 9, 32, 33, 14, 15, 11, 16, 13, 17, 21, 34, 22, 35, 20, 36, 23, 37, 19, 25, 26, 23, 38, 24, 40, 24, 41, 39, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 12, below 31, parity any, 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 }, conformers { { x { { -5877, 10, -4 }, { -17735, 10, -4 }, { -14754, 10, -4 }, { -20214, 10, -4 }, { -6329, 10, -4 }, { 159, 10, -4 }, { -14494, 10, -4 }, { 10092, 10, -4 }, { 24484, 10, -4 }, { -281, 10, -2 }, { -26186, 10, -4 }, { -16772, 10, -4 }, { -13165, 10, -4 }, { 32053, 10, -4 }, { 30228, 10, -4 }, { -40745, 10, -4 }, { -36918, 10, -4 }, { 7778, 10, -4 }, { 5708, 10, -4 }, { -51479, 10, -4 }, { 45367, 10, -4 }, { 4354, 10, -3 }, { -49565, 10, -4 }, { 5111, 10, -3 }, { 19477, 10, -4 }, { 1572, 10, -3 }, { 29225, 10, -4 }, { 27391, 10, -4 }, { 2708, 10, -4 }, { 1369, 10, -4 }, { -2087, 10, -3 }, { 7704, 10, -4 }, { 907, 10, -3 }, { 27682, 10, -4 }, { 24428, 10, -4 }, { -42447, 10, -4 }, { -35724, 10, -4 }, { -61333, 10, -4 }, { -5793, 10, -3 }, { 51259, 10, -4 }, { 48004, 10, -4 }, { 61474, 10, -4 }, { 20979, 10, -4 }, { 14394, 10, -4 }, { 38359, 10, -4 }, { 35087, 10, -4 }, { -16316, 10, -4 } }, y { { -24519, 10, -4 }, { 9774, 10, -4 }, { 44906, 10, -4 }, { 33438, 10, -4 }, { -18443, 10, -4 }, { 2007, 10, -3 }, { 21074, 10, -4 }, { 1937, 10, -3 }, { 18264, 10, -4 }, { 1914, 10, -4 }, { -11565, 10, -4 }, { 33484, 10, -4 }, { -17684, 10, -4 }, { 29796, 10, -4 }, { 5706, 10, -4 }, { 7641, 10, -4 }, { -19317, 10, -4 }, { -29033, 10, -4 }, { -24928, 10, -4 }, { -11, 10, -3 }, { 28771, 10, -4 }, { 468, 10, -3 }, { -13589, 10, -4 }, { 16213, 10, -4 }, { -35726, 10, -4 }, { -27628, 10, -4 }, { -38274, 10, -4 }, { -34286, 10, -4 }, { 28583, 10, -4 }, { 11039, 10, -4 }, { 21762, 10, -4 }, { 10823, 10, -4 }, { 28226, 10, -4 }, { 39636, 10, -4 }, { -332, 10, -3 }, { 18095, 10, -4 }, { -29874, 10, -4 }, { 4341, 10, -4 }, { -1963, 10, -3 }, { 3775, 10, -3 }, { -5101, 10, -4 }, { 15413, 10, -4 }, { -38862, 10, -4 }, { -24547, 10, -4 }, { -43434, 10, -4 }, { -36346, 10, -4 }, { 52904, 10, -4 } }, z { { 14633, 10, -4 }, { -5292, 10, -4 }, { 1352, 10, -4 }, { -1746, 10, -3 }, { -10429, 10, -4 }, { 7038, 10, -4 }, { 2685, 10, -4 }, { -4647, 10, -4 }, { -283, 10, -4 }, { -962, 10, -4 }, { 2072, 10, -4 }, { -5713, 10, -4 }, { 752, 10, -4 }, { 1786, 10, -4 }, { 1681, 10, -4 }, { 394, 10, -4 }, { 6464, 10, -4 }, { 5121, 10, -4 }, { -8083, 10, -4 }, { 4787, 10, -4 }, { 582, 10, -3 }, { 5715, 10, -4 }, { 7821, 10, -4 }, { 7785, 10, -4 }, { 906, 10, -3 }, { -17664, 10, -4 }, { -618, 10, -4 }, { -13814, 10, -4 }, { 13476, 10, -4 }, { 13161, 10, -4 }, { 11597, 10, -4 }, { -11107, 10, -4 }, { -11044, 10, -4 }, { 309, 10, -4 }, { 153, 10, -4 }, { -2028, 10, -4 }, { 8785, 10, -4 }, { 5814, 10, -4 }, { 11209, 10, -4 }, { 7438, 10, -4 }, { 7255, 10, -4 }, { 1093, 10, -3 }, { 19344, 10, -4 }, { -27997, 10, -4 }, { 2222, 10, -4 }, { -21202, 10, -4 }, { -4108, 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 "03878C0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 739982, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45811, 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 { "11445158 3 17536313992416716085", "11513181 2 18130220454678088519", "11578080 2 17169252755353141767", "12422481 6 18409724036977818752", "13140716 1 18267021854461448704", "13402501 40 18340491161663746312", "138480 1 18195529186478805010", "14251757 5 17977120268792937148", "14647877 51 18267585702368931446", "14725015 67 18408319956677468778", "14790565 3 18266745877154160041", "15420108 30 18059860592983337487", "19591789 44 18193836170252045451", "19930381 70 18410012177854723963", "20028762 73 17766847504412474343", "20642791 35 18192998123907432739", "20905425 154 18340494356771424087", "21033648 29 17628072609614625248", "21344244 246 18341321306329253791", "22113638 7 17906450283439105284", "23559900 14 18195522597523822974", "23728640 28 17836365226225749042", "238918 7 18341611564170777022", "3027735 51 18412548708061726728", "3178227 256 18049172360983059731", "3298306 158 18411980282087994540", "3411729 13 18341902887565467971", "5171179 24 18198070183509596910", "5265222 85 18194128640894303252", "59755656 215 18409166575955989853", "6004065 56 18054219106242522973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55749, 10, -2 }, { 894, 10, -2 }, { 62, 10, -1 }, { 121, 10, -2 }, { 75, 10, -2 }, { 19, 10, -2 }, { -28, 10, -2 }, { -314, 10, -2 }, { 244, 10, -2 }, { -357, 10, -2 }, { -1, 10, 0 }, { -17, 10, -2 }, { 6, 10, -1 }, { 181, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 120905, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 305, 10, 0 } } } } }, 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, 140, 190, 93, 63, 132, 174, 195, 73, 127, 37, 31, 130, 82, 143, 43, 172, 196, 20, 26, 179, 173, 16, 122, 110, 54, 136, 147, 22, 59, 39, 58, 161, 116, 171, 25, 6, 80, 77, 114, 4, 142, 186, 108, 112, 99, 88, 76, 78, 129, 84, 113, 201, 163, 10, 193, 12, 199, 192, 135, 36, 8, 53, 71, 91, 28, 137, 102, 13, 62, 115, 19, 124, 67, 47, 121, 40, 141, 29, 70, 148, 207, 138, 206, 11, 164, 33, 158, 189, 146, 145, 139, 41, 111, 208, 30, 101, 9, 7, 180, 194, 119, 154, 74, 89, 98, 117, 209, 15, 104, 75, 23, 35, 56, 42, 61, 60, 181, 120, 90, 160, 97, 44, 52, 3, 204, 14, 151, 32, 133, 21, 128, 69, 177, 65, 103, 45, 72, 162, 38, 178, 200, 2, 17, 50, 34, 175, 125, 18, 159, 166, 155, 46, 197, 51, 27, 152, 94, 185, 184, 5, 144, 106, 105, 187, 86, 118, 167, 203, 182, 150, 68, 92, 202, 66, 126, 157, 156, 64, 85, 81, 165, 168, 134, 198, 131, 109, 191, 49, 183, 123, 169, 176, 79, 107, 48, 83, 149, 95, 96, 188, 153, 87, 100, 24, 205, 55, 170, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.08", "11 0.05", "12 0.66", "13 0.33", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.57", "7 0.34", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 12 anion", "5 1 5 13 18 19 rings", "6 10 11 16 17 20 23 rings", "6 18 19 25 26 27 28 rings", "6 9 14 15 21 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }