PC-Compounds ::= { { id { id cid 72678392 }, 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, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 17, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 31, 32, 32, 32 }, aid2 { 26, 30, 18, 23, 55, 29, 32, 10, 11, 19, 12, 14, 18, 15, 20, 43, 26, 31, 10, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 16, 15, 23, 39, 20, 25, 18, 21, 22, 40, 26, 41, 42, 27, 24, 44, 45, 24, 46, 47, 48, 49, 50, 51, 28, 52, 29, 53, 29, 54, 31, 56, 57, 58, 59, 60 }, order { single, single, double, 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, 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, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 23, below 39, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -47625, 10, -4 }, { -14064, 10, -4 }, 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10, -4 }, { -68644, 10, -4 }, { -7371, 10, -3 }, { 53902, 10, -4 }, { 50023, 10, -4 }, { 55243, 10, -4 } }, y { { -23273, 10, -4 }, { 37255, 10, -4 }, { 245, 10, -2 }, { -51205, 10, -4 }, { -5674, 10, -4 }, { 22663, 10, -4 }, { -3358, 10, -4 }, { -6882, 10, -4 }, { 348, 10, -4 }, { -856, 10, -3 }, { -2379, 10, -4 }, { 14865, 10, -4 }, { -5146, 10, -4 }, { 18691, 10, -4 }, { 3807, 10, -4 }, { -18228, 10, -4 }, { 41544, 10, -4 }, { 33744, 10, -4 }, { -17843, 10, -4 }, { -16798, 10, -4 }, { 49801, 10, -4 }, { 54971, 10, -4 }, { 24141, 10, -4 }, { 6033, 10, -3 }, { -312, 10, -2 }, { -15153, 10, -4 }, { -27664, 10, -4 }, { -42146, 10, -4 }, { -4039, 10, -3 }, { -15131, 10, -4 }, { -6885, 10, -4 }, { -48745, 10, -4 }, { -19086, 10, -4 }, { -4866, 10, -4 }, { -10557, 10, -4 }, { 63, 10, -2 }, { 15202, 10, -4 }, { 1939, 10, -3 }, { 22504, 10, -4 }, { 35138, 10, -4 }, { -25827, 10, -4 }, { -2177, 10, -3 }, { 591, 10, -4 }, { 53517, 10, -4 }, { 45308, 10, -4 }, { 54537, 10, -4 }, { 60276, 10, -4 }, { 34313, 10, -4 }, { 17907, 10, -4 }, { 70761, 10, -4 }, { 58688, 10, -4 }, { -32909, 10, -4 }, { -25626, 10, -4 }, { -52104, 10, -4 }, { 28015, 10, -4 }, { -16712, 10, -4 }, { -606, 10, -4 }, { -58434, 10, -4 }, { -42589, 10, -4 }, { -44556, 10, -4 } }, z { { 14047, 10, -4 }, { -1422, 10, -4 }, { -1021, 10, -3 }, { 8595, 10, -4 }, { -11719, 10, -4 }, { -5531, 10, -4 }, { 1292, 10, -4 }, { -4397, 10, -4 }, { -10119, 10, -4 }, { -19863, 10, -4 }, { -132, 10, -4 }, { -15253, 10, -4 }, { -5419, 10, -4 }, { -3571, 10, -4 }, { -2744, 10, -4 }, { -2427, 10, -4 }, { 1078, 10, -3 }, { 824, 10, -4 }, { -9215, 10, -4 }, { 162, 10, -3 }, { 5186, 10, -4 }, { 16143, 10, -4 }, { -14793, 10, -4 }, { 16007, 10, -4 }, { -2465, 10, -4 }, { -95, 10, -3 }, { 5329, 10, -4 }, { 1233, 10, -4 }, { 503, 10, -3 }, { 16272, 10, -4 }, { 5487, 10, -4 }, { 12387, 10, -4 }, { -2046, 10, -3 }, { -30161, 10, -4 }, { 6953, 10, -4 }, { 5629, 10, -4 }, { -2486, 10, -3 }, { -16801, 10, -4 }, { 6043, 10, -4 }, { 19233, 10, -4 }, { -4787, 10, -4 }, { -18847, 10, -4 }, { 3915, 10, -4 }, { -5021, 10, -4 }, { 6001, 10, -4 }, { 25983, 10, -4 }, { 9232, 10, -4 }, { -17599, 10, -4 }, { -23793, 10, -4 }, { 12977, 10, -4 }, { 25404, 10, -4 }, { -5227, 10, -4 }, { 8301, 10, -4 }, { 1141, 10, -4 }, { -17469, 10, -4 }, { 25058, 10, -4 }, { 4332, 10, -4 }, { 14836, 10, -4 }, { 21426, 10, -4 }, { 4104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FBF800000001" }, { 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 { 852634, 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 { 71232, 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 { "10074138 170 17400342461127984218", "10190108 129 18264230125925140889", "10258939 38 16660631986626936588", "10794284 68 17693139242609110654", "10985338 8 17096639010221494573", "1100329 8 18051406572499257996", "11014199 57 18048878494582568390", "11115154 58 17478275974581457109", "11399510 152 18046370754100540939", "12160290 23 17184145515486027318", "12788726 201 18194131706925829231", "13140716 1 18195799670401693998", "13583140 156 18194693785834118143", "13692114 37 17470166324702244787", "13955234 65 18266462182027081907", "140371 6 17834107550685585854", "14400156 188 18264223537567135107", "14790565 3 17757280644568154959", "14866123 147 17471568829140168579", "14955137 171 18410288151347684466", "15142526 21 17765999789473395009", "15475509 84 18339367340727141145", "15878777 1 17905649577023245807", "19246450 95 17837735127525829889", "19319366 153 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151, 10, -2 }, { 2222, 10, -2 }, { 644, 10, -2 }, { -3, 10, -2 }, { -518, 10, -2 }, { 339, 10, -2 }, { -157, 10, -1 }, { 621, 10, -2 }, { 24, 10, -2 }, { -68, 10, -2 }, { -5, 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 { 1355432, 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 { 3484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 55, 26, 40, 41, 5, 47, 29, 38, 9, 7, 56, 51, 54, 44, 48, 10, 39, 34, 46, 18, 27, 49, 53, 42, 24, 22, 25, 45, 28, 43, 52, 14, 37, 31, 15, 30, 35, 36, 13, 21, 8, 50, 16, 6, 33, 12, 32, 4, 23, 17, 11, 20, 2, 19, 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 { "35", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "17 0.05", "18 0.58", "19 0.45", "2 -0.57", "20 -0.15", "23 0.28", "25 -0.15", "26 0.2", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.11", "31 0.08", "32 0.28", "4 -0.36", "43 0.27", "5 -0.69", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "6 -0.66", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 8, 10, 0 } }, { 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 17 21 22 24 rings", "4 5 9 10 11 rings", "5 1 8 26 30 31 rings", "5 7 13 15 16 20 rings", "6 16 20 25 27 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 32, 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 } } }