PC-Compounds ::= { { id { id cid 60193621 }, 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 }, 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, 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, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 20, 60, 29, 30, 8, 12, 18, 14, 15, 25, 13, 19, 43, 8, 9, 10, 11, 31, 32, 13, 16, 14, 33, 34, 15, 35, 36, 13, 20, 37, 38, 39, 40, 41, 19, 26, 18, 21, 22, 42, 27, 44, 45, 23, 46, 47, 24, 48, 49, 24, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 29, 59, 61, 62, 63 }, 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, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 20, bottom 13, below 37, 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 }, conformers { { x { { 38832, 10, -4 }, { 5076, 10, -4 }, { -61408, 10, -4 }, { 18138, 10, -4 }, { 3899, 10, -4 }, { -15217, 10, -4 }, { 74, 10, -4 }, { 13085, 10, -4 }, { -9248, 10, -4 }, { 3519, 10, -4 }, { -6277, 10, -4 }, { 9077, 10, -4 }, { -4779, 10, -4 }, { 11086, 10, -4 }, { 1878, 10, -4 }, { -23, 10, -1 }, { 35638, 10, -4 }, { 31122, 10, -4 }, { -26442, 10, -4 }, { 9944, 10, -4 }, { 50864, 10, -4 }, { 32401, 10, -4 }, { 55914, 10, -4 }, { 45487, 10, -4 }, { 11042, 10, -4 }, { -32911, 10, -4 }, { -39234, 10, -4 }, { -45741, 10, -4 }, { -48851, 10, -4 }, { -63968, 10, -4 }, { 20976, 10, -4 }, { 11036, 10, -4 }, { -5728, 10, -4 }, { 938, 10, -3 }, { -7575, 10, -4 }, { -16337, 10, -4 }, { 11619, 10, -4 }, { 12083, 10, -4 }, { 21267, 10, -4 }, { 1145, 10, -3 }, { -3705, 10, -4 }, { 3129, 10, -3 }, { -14712, 10, -4 }, { 4115, 10, -4 }, { 20342, 10, -4 }, { 559, 10, -2 }, { 53543, 10, -4 }, { 29477, 10, -4 }, { 24292, 10, -4 }, { 56303, 10, -4 }, { 65929, 10, -4 }, { 46937, 10, -4 }, { 45836, 10, -4 }, { 5419, 10, -4 }, { 12108, 10, -4 }, { 21032, 10, -4 }, { -30758, 10, -4 }, { -40985, 10, -4 }, { -5329, 10, -3 }, { 5768, 10, -4 }, { -7443, 10, -3 }, { -62874, 10, -4 }, { -57868, 10, -4 } }, y { { 5827, 10, -4 }, { -32853, 10, -4 }, { -11842, 10, -4 }, { -2822, 10, -4 }, { 43397, 10, -4 }, { -18745, 10, -4 }, { 14782, 10, -4 }, { 10328, 10, -4 }, { 2771, 10, -4 }, { 19713, 10, -4 }, { 26498, 10, -4 }, { -14414, 10, -4 }, { -10084, 10, -4 }, { 33035, 10, -4 }, { 39441, 10, -4 }, { 1644, 10, -4 }, { -17304, 10, -4 }, { -3744, 10, -4 }, { -11892, 10, -4 }, { -1957, 10, -3 }, { -18531, 10, -4 }, { -1944, 10, -3 }, { -22339, 10, -4 }, { -1663, 10, -3 }, { 56139, 10, -4 }, { 10678, 10, -4 }, { -16722, 10, -4 }, { 5991, 10, -4 }, { -7513, 10, -4 }, { -25799, 10, -4 }, { 17846, 10, -4 }, { 9295, 10, -4 }, { 20986, 10, -4 }, { 12149, 10, -4 }, { 23738, 10, -4 }, { 28692, 10, -4 }, { -22427, 10, -4 }, { 3614, 10, -3 }, { 31699, 10, -4 }, { 38316, 10, -4 }, { 47287, 10, -4 }, { -25183, 10, -4 }, { -28761, 10, -4 }, { -13459, 10, -4 }, { -19772, 10, -4 }, { -9443, 10, -4 }, { -26363, 10, -4 }, { -29886, 10, -4 }, { -13091, 10, -4 }, { -33255, 10, -4 }, { -18415, 10, -4 }, { -5832, 10, -4 }, { -21278, 10, -4 }, { 64011, 10, -4 }, { 59356, 10, -4 }, { 55552, 10, -4 }, { 21252, 10, -4 }, { -27363, 10, -4 }, { 13049, 10, -4 }, { -35968, 10, -4 }, { -2746, 10, -3 }, { -29067, 10, -4 }, { -31737, 10, -4 } }, z { { 1383, 10, -4 }, { 24292, 10, -4 }, { -975, 10, -3 }, { 7584, 10, -4 }, { -2552, 10, -4 }, { 4512, 10, -4 }, { 4439, 10, -4 }, { 12027, 10, -4 }, { 3589, 10, -4 }, { -9846, 10, -4 }, { 12343, 10, -4 }, { 9638, 10, -4 }, { 6108, 10, -4 }, { -10057, 10, -4 }, { 11436, 10, -4 }, { -367, 10, -4 }, { -202, 10, -3 }, { 2474, 10, -4 }, { 514, 10, -4 }, { 24002, 10, -4 }, { -742, 10, -4 }, { -16816, 10, -4 }, { -14618, 10, -4 }, { -24059, 10, -4 }, { -3294, 10, -4 }, { -4806, 10, -4 }, { -2506, 10, -4 }, { -788, 10, -3 }, { -6695, 10, -4 }, { -833, 10, -3 }, { 11194, 10, -4 }, { 22768, 10, -4 }, { -15644, 10, -4 }, { -15223, 10, -4 }, { 22889, 10, -4 }, { 8633, 10, -4 }, { 2638, 10, -4 }, { -20534, 10, -4 }, { -6204, 10, -4 }, { 16676, 10, -4 }, { 16696, 10, -4 }, { 417, 10, -3 }, { 5777, 10, -4 }, { 30982, 10, -4 }, { 27437, 10, -4 }, { 2703, 10, -4 }, { 6451, 10, -4 }, { -1845, 10, -3 }, { -2053, 10, -3 }, { -15594, 10, -4 }, { -16607, 10, -4 }, { -25272, 10, -4 }, { -33953, 10, -4 }, { 1849, 10, -4 }, { -13714, 10, -4 }, { 1176, 10, -4 }, { -5999, 10, -4 }, { -1511, 10, -4 }, { -1126, 10, -3 }, { 33476, 10, -4 }, { -11103, 10, -4 }, { 2067, 10, -4 }, { -15223, 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 "03967B5500000001" }, { 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 { 770827, 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 { 61073, 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 { "10169797 241 17752769301685345923", "10871710 139 17974585593094226348", "10906281 52 18263935508775818176", "11578080 2 13265249765376514744", "12035759 4 18043534897898659376", "12293681 160 18041006115834134930", "12788726 201 18047189639926080040", "13009979 54 17917722292427851273", "131258 43 18129123228605734700", "13149001 5 18042697280455060978", "13540713 4 17753331160948844171", "13757389 114 17838359396526608892", "13782708 43 17488462962919385382", "140371 6 18267591380437503840", "14068700 675 18262520295629086756", "14347332 77 18194398880104678962", "14508225 48 18341051830947699316", "14790565 3 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Software", release "2019.06.18" }, value fval { 3206, 10, -1 } } } } }, 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, 10, 6, 9, 5, 8, 4, 11, 12, 7, 2, 3 } } } } }, 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 0.27", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.66", "43 0.27", "5 -0.81", "57 0.15", "58 0.15", "59 0.15", "6 0.03", "60 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "5 17 21 22 23 24 rings", "5 6 9 13 16 19 rings", "6 16 19 26 27 28 29 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 30, 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 } } }