PC-Compounds ::= { { id { id cid 60194031 }, 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 }, 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, 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, 13, 13, 14, 15, 15, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 17, 23, 55, 24, 28, 33, 10, 11, 17, 12, 15, 24, 14, 22, 47, 29, 32, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 18, 15, 23, 41, 17, 19, 20, 42, 22, 25, 21, 43, 44, 21, 45, 46, 48, 49, 26, 50, 51, 29, 27, 52, 28, 53, 28, 54, 30, 31, 56, 34, 57, 34, 58, 59, 60, 61, 62 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 23, bottom 14, below 41, 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 }, conformers { { x { { 33479, 10, -4 }, { -33405, 10, -4 }, { -25847, 10, -4 }, { 29089, 10, -4 }, { 21854, 10, -4 }, { -19125, 10, -4 }, { -842, 10, -3 }, { -48672, 10, -4 }, { 5178, 10, -4 }, { 18933, 10, -4 }, { 8539, 10, -4 }, { -6448, 10, -4 }, { 3238, 10, -4 }, { -9305, 10, -4 }, { -2186, 10, -3 }, { 45468, 10, -4 }, { 33205, 10, -4 }, { 12134, 10, -4 }, { 57959, 10, -4 }, { 45136, 10, -4 }, { 60295, 10, -4 }, { 4517, 10, -4 }, { -26739, 10, -4 }, { -27788, 10, -4 }, { 2576, 10, -3 }, { 9925, 10, -4 }, { 31278, 10, -4 }, { 2347, 10, -3 }, { -40312, 10, -4 }, { -42981, 10, -4 }, { -55002, 10, -4 }, { -6026, 10, -3 }, { 20571, 10, -4 }, { -63861, 10, -4 }, { 18676, 10, -4 }, { 25678, 10, -4 }, { 8442, 10, -4 }, { 3258, 10, -4 }, { -6075, 10, -4 }, { -6057, 10, -4 }, { -29357, 10, -4 }, { 48127, 10, -4 }, { 65824, 10, -4 }, { 55885, 10, -4 }, { 39231, 10, -4 }, { 42342, 10, -4 }, { -16106, 10, -4 }, { 64084, 10, -4 }, { 66489, 10, -4 }, { -18508, 10, -4 }, { -3388, 10, -3 }, { 32085, 10, -4 }, { 3319, 10, -4 }, { 41799, 10, -4 }, { -36464, 10, -4 }, { -35987, 10, -4 }, { -57459, 10, -4 }, { -66814, 10, -4 }, { 26674, 10, -4 }, { 16769, 10, -4 }, { 12534, 10, -4 }, { -73286, 10, -4 } }, y { { 26226, 10, -4 }, { -1941, 10, -3 }, { 31581, 10, -4 }, { -53721, 10, -4 }, { 18297, 10, -4 }, { 10571, 10, -4 }, { -24907, 10, -4 }, { 8474, 10, -4 }, { 9299, 10, -4 }, { 14029, 10, -4 }, { 15991, 10, -4 }, { 15775, 10, -4 }, { -6134, 10, -4 }, { -11385, 10, -4 }, { -3993, 10, -4 }, { 24, 10, -1 }, { 23027, 10, -4 }, { -16601, 10, -4 }, { 31198, 10, -4 }, { 34695, 10, -4 }, { 3644, 10, -3 }, { -28364, 10, -4 }, { -6923, 10, -4 }, { 19532, 10, -4 }, { -17576, 10, -4 }, { -40963, 10, -4 }, { -30119, 10, -4 }, { -41629, 10, -4 }, { 14275, 10, -4 }, { 15407, 10, -4 }, { 10253, 10, -4 }, { 3579, 10, -4 }, { -65135, 10, -4 }, { 4209, 10, -4 }, { 22411, 10, -4 }, { 6354, 10, -4 }, { 9525, 10, -4 }, { 2531, 10, -3 }, { 26699, 10, -4 }, { 13155, 10, -4 }, { -7284, 10, -4 }, { 14071, 10, -4 }, { 24722, 10, -4 }, { 39136, 10, -4 }, { 43603, 10, -4 }, { 31182, 10, -4 }, { -3142, 10, -3 }, { 46659, 10, -4 }, { 29831, 10, -4 }, { -7305, 10, -4 }, { 668, 10, -4 }, { -8773, 10, -4 }, { -49529, 10, -4 }, { -30789, 10, -4 }, { -21058, 10, -4 }, { 20118, 10, -4 }, { 10937, 10, -4 }, { -104, 10, -3 }, { -73874, 10, -4 }, { -6672, 10, -3 }, { -64631, 10, -4 }, { 119, 10, -4 } }, z { { 21014, 10, -4 }, { -23576, 10, -4 }, { 346, 10, -4 }, { 7907, 10, -4 }, { 2987, 10, -4 }, { -7594, 10, -4 }, { -4447, 10, -4 }, { -4563, 10, -4 }, { -5329, 10, -4 }, { -10548, 10, -4 }, { 8233, 10, -4 }, { -13093, 10, -4 }, { -4223, 10, -4 }, { -6219, 10, -4 }, { -943, 10, -3 }, { -174, 10, -4 }, { 9079, 10, -4 }, { -779, 10, -4 }, { 532, 10, -3 }, { -11289, 10, -4 }, { -9002, 10, -4 }, { -1103, 10, -4 }, { -2361, 10, -3 }, { -119, 10, -3 }, { 2719, 10, -4 }, { 1733, 10, -4 }, { 5584, 10, -4 }, { 5069, 10, -4 }, { 4337, 10, -4 }, { 17887, 10, -4 }, { 22604, 10, -4 }, { 389, 10, -4 }, { 7208, 10, -4 }, { 13754, 10, -4 }, { -17587, 10, -4 }, { -14409, 10, -4 }, { 17056, 10, -4 }, { 10469, 10, -4 }, { -12393, 10, -4 }, { -23733, 10, -4 }, { -2166, 10, -4 }, { -4126, 10, -4 }, { 9282, 10, -4 }, { 12591, 10, -4 }, { -8849, 10, -4 }, { -21255, 10, -4 }, { -5278, 10, -4 }, { -9778, 10, -4 }, { -15174, 10, -4 }, { -30831, 10, -4 }, { -26966, 10, -4 }, { 3259, 10, -4 }, { 1238, 10, -4 }, { 8248, 10, -4 }, { -32657, 10, -4 }, { 24711, 10, -4 }, { 33158, 10, -4 }, { -6921, 10, -4 }, { 9717, 10, -4 }, { -2942, 10, -4 }, { 14633, 10, -4 }, { 17208, 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 "03967CEF00000001" }, { 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 { 990563, 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 { 71235, 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 { "10006869 2 18129946668378879433", "10010297 198 18338521841949820101", "10165383 225 18340494464241220920", "107951 10 18269563904497765372", "11136131 41 18334008393624921210", "11297750 10 17608372333531410013", "11445158 3 18196362633050360815", "12597179 24 18260838140884378672", "12788726 201 17327191342672798190", "13140716 1 18410005567821317254", "13540713 4 17968937454066736829", "13540713 5 18130209502922732231", "14028597 1 17917435285359463168", "14400156 96 18336554837682150165", "14444916 359 18336837459240230740", "14790565 3 18337674225779846380", "14955137 171 17981048509367507479", "15927050 60 18341334491092966174", "16090146 7 18046620389250088286", "18785283 64 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166, 10, -2 }, { 733, 10, -2 }, { 1304, 10, -2 }, { -11, 10, -2 }, { -1378, 10, -2 }, { 363, 10, -2 }, { -1278, 10, -2 }, { 174, 10, -2 }, { 167, 10, -2 }, { -44, 10, -2 }, { -226, 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 { 1447507, 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 { 3544, 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, 5, 38, 22, 6, 26, 19, 15, 23, 31, 7, 13, 12, 33, 25, 35, 16, 30, 37, 17, 34, 36, 21, 3, 24, 27, 8, 40, 2, 29, 11, 14, 28, 32, 41, 10, 9, 20, 39, 4, 18 } } } } }, 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 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "16 0.05", "17 0.58", "2 -0.68", "22 -0.15", "23 0.28", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.4", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.16", "33 0.28", "34 -0.15", "4 -0.36", "47 0.27", "5 -0.51", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "62 0.15", "7 0.03", "8 -0.62", "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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 16 19 20 21 rings", "4 5 9 10 11 rings", "5 7 13 14 18 22 rings", "6 18 22 25 26 27 28 rings", "6 6 9 12 13 14 15 rings", "6 8 29 30 31 32 34 rings" } } }, count { heavy-atom 34, 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 } } }