PC-Compounds ::= { { id { id cid 60194034 }, 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, 68 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36 }, aid2 { 20, 25, 61, 27, 30, 34, 10, 14, 20, 16, 17, 27, 15, 23, 53, 35, 36, 10, 11, 12, 13, 37, 38, 15, 19, 16, 39, 40, 17, 41, 42, 15, 25, 43, 44, 45, 46, 47, 20, 21, 22, 48, 23, 26, 24, 49, 50, 24, 51, 52, 28, 54, 55, 56, 57, 29, 58, 31, 30, 59, 30, 60, 32, 33, 35, 62, 36, 63, 64, 65, 66, 67, 68 }, order { double, single, single, double, 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, 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, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 25, bottom 15, below 43, 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, 68 }, conformers { { x { { -13197, 10, -4 }, { -4696, 10, -3 }, { 37664, 10, -4 }, { -46264, 10, -4 }, { -10814, 10, -4 }, { 25477, 10, -4 }, { -37363, 10, -4 }, { 58111, 10, -4 }, { -2198, 10, -4 }, { -2704, 10, -4 }, { -16138, 10, -4 }, { 2509, 10, -4 }, { 7783, 10, -4 }, { -25096, 10, -4 }, { -26076, 10, -4 }, { 17278, 10, -4 }, { 22446, 10, -4 }, { 8365, 10, -4 }, { -21613, 10, -4 }, { -6106, 10, -4 }, { 11562, 10, -4 }, { 12871, 10, -4 }, { -34928, 10, -4 }, { 21462, 10, -4 }, { -3344, 10, -3 }, { -16613, 10, -4 }, { 35173, 10, -4 }, { -43462, 10, -4 }, { -25024, 10, -4 }, { -38269, 10, -4 }, { 43079, 10, -4 }, { 38681, 10, -4 }, { 54986, 10, -4 }, { -59739, 10, -4 }, { 4649, 10, -3 }, { 62067, 10, -4 }, { 7397, 10, -4 }, { -7354, 10, -4 }, { 1097, 10, -4 }, { -3626, 10, -4 }, { 552, 10, -3 }, { 6541, 10, -4 }, { -28728, 10, -4 }, { 20126, 10, -4 }, { 19248, 10, -4 }, { 24787, 10, -4 }, { 28785, 10, -4 }, { 15428, 10, -4 }, { 3153, 10, -4 }, { 16211, 10, -4 }, { 18439, 10, -4 }, { 4942, 10, -4 }, { -46135, 10, -4 }, { 31596, 10, -4 }, { 22033, 10, -4 }, { -32703, 10, -4 }, { -30296, 10, -4 }, { -6279, 10, -4 }, { -53626, 10, -4 }, { -2107, 10, -3 }, { -52084, 10, -4 }, { 29431, 10, -4 }, { 58691, 10, -4 }, { -6466, 10, -3 }, { -65228, 10, -4 }, { -60237, 10, -4 }, { 43497, 10, -4 }, { 71411, 10, -4 } }, y { { -42843, 10, -4 }, { -29749, 10, -4 }, { 20178, 10, -4 }, { 47406, 10, -4 }, { -2634, 10, -3 }, { 458, 10, -3 }, { -605, 10, -4 }, { 26574, 10, -4 }, { -3678, 10, -4 }, { -19248, 10, -4 }, { 1101, 10, -4 }, { 2818, 10, -4 }, { -12, 10, -3 }, { -22533, 10, -4 }, { -7716, 10, -4 }, { 269, 10, -4 }, { -2192, 10, -4 }, { -41714, 10, -4 }, { 14306, 10, -4 }, { -37132, 10, -4 }, { -4858, 10, -3 }, { -54774, 10, -4 }, { 12855, 10, -4 }, { -57494, 10, -4 }, { -29797, 10, -4 }, { 27418, 10, -4 }, { 14457, 10, -4 }, { 23739, 10, -4 }, { 38398, 10, -4 }, { 36561, 10, -4 }, { 18641, 10, -4 }, { 29105, 10, -4 }, { 12139, 10, -4 }, { 44864, 10, -4 }, { 32655, 10, -4 }, { 16448, 10, -4 }, { -23204, 10, -4 }, { -216, 10, -2 }, { 13665, 10, -4 }, { -733, 10, -4 }, { -5896, 10, -4 }, { 1044, 10, -3 }, { -25313, 10, -4 }, { 5626, 10, -4 }, { -10361, 10, -4 }, { -12802, 10, -4 }, { 1391, 10, -4 }, { -33615, 10, -4 }, { -54088, 10, -4 }, { -42468, 10, -4 }, { -53572, 10, -4 }, { -6219, 10, -3 }, { -4604, 10, -4 }, { -5336, 10, -3 }, { -67919, 10, -4 }, { -25079, 10, -4 }, { -40249, 10, -4 }, { 29184, 10, -4 }, { 2165, 10, -3 }, { 48441, 10, -4 }, { -34445, 10, -4 }, { 34371, 10, -4 }, { 3935, 10, -4 }, { 5458, 10, -3 }, { 39396, 10, -4 }, { 39896, 10, -4 }, { 40747, 10, -4 }, { 11704, 10, -4 } }, z { { -17324, 10, -4 }, { 4209, 10, -4 }, { 24327, 10, -4 }, { -479, 10, -3 }, { -1179, 10, -4 }, { 11882, 10, -4 }, { -3784, 10, -4 }, { -20105, 10, -4 }, { 6819, 10, -4 }, { 8974, 10, -4 }, { 2974, 10, -4 }, { 20161, 10, -4 }, { -4581, 10, -4 }, { -2157, 10, -4 }, { -859, 10, -4 }, { 23173, 10, -4 }, { -759, 10, -4 }, { -6573, 10, -4 }, { 1641, 10, -4 }, { -8894, 10, -4 }, { 6869, 10, -4 }, { -1344, 10, -3 }, { -2407, 10, -4 }, { -917, 10, -4 }, { 8385, 10, -4 }, { 3269, 10, -4 }, { 13727, 10, -4 }, { -4597, 10, -4 }, { 1102, 10, -4 }, { -2729, 10, -4 }, { 2087, 10, -4 }, { -5943, 10, -4 }, { -965, 10, -4 }, { -8702, 10, -4 }, { -16824, 10, -4 }, { -12069, 10, -4 }, { 9426, 10, -4 }, { 18639, 10, -4 }, { 19826, 10, -4 }, { 28539, 10, -4 }, { -13632, 10, -4 }, { -7333, 10, -4 }, { -12135, 10, -4 }, { 32287, 10, -4 }, { 24933, 10, -4 }, { 568, 10, -4 }, { -8898, 10, -4 }, { -895, 10, -3 }, { 11247, 10, -4 }, { 14642, 10, -4 }, { -22771, 10, -4 }, { -14961, 10, -4 }, { -6823, 10, -4 }, { -1526, 10, -4 }, { 2304, 10, -4 }, { 18246, 10, -4 }, { 9317, 10, -4 }, { 6094, 10, -4 }, { -7697, 10, -4 }, { 2416, 10, -4 }, { 11008, 10, -4 }, { -3847, 10, -4 }, { 5088, 10, -4 }, { -9829, 10, -4 }, { -959, 10, -4 }, { -18451, 10, -4 }, { -23403, 10, -4 }, { -1488, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CF200000001" }, { 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 { 1056211, 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 { 71226, 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 { "102385 1 18339080376893411723", "10290309 65 18339369578262541193", "10653451 467 17040882415315930938", "11049842 53 18268414760117030274", "11477941 20 17328886781704744532", 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"PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1526784, 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 { 3735, 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, 18, 17, 24, 39, 26, 6, 31, 8, 38, 42, 15, 35, 28, 37, 41, 23, 14, 12, 22, 36, 2, 21, 33, 27, 11, 13, 40, 30, 34, 32, 7, 4, 10, 3, 5, 19, 29, 20, 25, 9, 16 } } } } }, 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 { "39", "1 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "18 0.05", "2 -0.68", "20 0.58", "23 -0.15", "25 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}, count { heavy-atom 36, 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 } } }