PC-Compounds ::= { { id { id cid 60192380 }, 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 }, 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, 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, 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, 14, 14, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 25, 32, 21, 61, 18, 31, 34, 10, 11, 17, 12, 14, 18, 15, 19, 44, 25, 33, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 15, 16, 15, 21, 41, 19, 24, 25, 42, 43, 20, 28, 22, 23, 45, 46, 47, 26, 48, 49, 27, 50, 51, 30, 52, 29, 53, 54, 29, 55, 56, 31, 57, 58, 59, 31, 60, 33, 62, 63, 64, 65, 66 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 21, below 41, parity clockwise, 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 }, conformers { { x { { 2237, 10, -4 }, { -6699, 10, -4 }, { -34421, 10, -4 }, { 63005, 10, -4 }, { 5121, 10, -4 }, { -18681, 10, -4 }, { 15527, 10, -4 }, { 20634, 10, -4 }, { -1694, 10, -4 }, { 3076, 10, -4 }, { -3731, 10, -4 }, { -14586, 10, -4 }, { 894, 10, -3 }, { -9428, 10, -4 }, { 4573, 10, -4 }, { 23022, 10, -4 }, { -644, 10, -4 }, { -31073, 10, -4 }, { 269, 10, -2 }, { -40684, 10, -4 }, { -11552, 10, -4 }, { -49468, 10, -4 }, { -49081, 10, -4 }, { 33072, 10, -4 }, { 8282, 10, -4 }, { -60101, 10, -4 }, { -5974, 10, -3 }, { 40225, 10, -4 }, { -68479, 10, -4 }, { 46432, 10, -4 }, { 49938, 10, -4 }, { 17322, 10, -4 }, { 258, 10, -2 }, { 65955, 10, -4 }, { -4582, 10, -4 }, { 1213, 10, -3 }, { -13, 10, -4 }, { -14111, 10, -4 }, { -22256, 10, -4 }, { -12668, 10, -4 }, { -11524, 10, -4 }, { -10795, 10, -4 }, { -1655, 10, -4 }, { 15364, 10, -4 }, { -3547, 10, -3 }, { -22212, 10, -4 }, { -6392, 10, -4 }, { -54539, 10, -4 }, { -43286, 10, -4 }, { -42706, 10, -4 }, { -53952, 10, -4 }, { 30707, 10, -4 }, { -66624, 10, -4 }, { -55256, 10, -4 }, { -54882, 10, -4 }, { -66008, 10, -4 }, { 42303, 10, -4 }, { -75543, 10, -4 }, { -74438, 10, -4 }, { 54099, 10, -4 }, { -8179, 10, -4 }, { 19208, 10, -4 }, { 35944, 10, -4 }, { 63436, 10, -4 }, { 61262, 10, -4 }, { 76784, 10, -4 } }, y { { 55751, 10, -4 }, { -47283, 10, -4 }, { -27143, 10, -4 }, { -19414, 10, -4 }, { 21295, 10, -4 }, { -14859, 10, -4 }, { -29607, 10, -4 }, { 47484, 10, -4 }, { 281, 10, -3 }, { 16309, 10, -4 }, { 10781, 10, -4 }, { -237, 10, -3 }, { -8537, 10, -4 }, { -26473, 10, -4 }, { -21566, 10, -4 }, { -8432, 10, -4 }, { 3451, 10, -3 }, { -16721, 10, -4 }, { -21891, 10, -4 }, { -524, 10, -3 }, { -34092, 10, -4 }, { -5341, 10, -4 }, { -6164, 10, -4 }, { 1408, 10, -4 }, { 45331, 10, -4 }, { 56, 10, -2 }, { 4753, 10, -4 }, { -25887, 10, -4 }, { 4671, 10, -4 }, { -2464, 10, -4 }, { -15914, 10, -4 }, { 63909, 10, -4 }, { 5814, 10, -3 }, { -33357, 10, -4 }, { 21547, 10, -4 }, { 16001, 10, -4 }, { 6, 10, -1 }, { 13824, 10, -4 }, { 5344, 10, -4 }, { -4995, 10, -4 }, { -33176, 10, -4 }, { 35253, 10, -4 }, { 36455, 10, -4 }, { -39713, 10, -4 }, { 4339, 10, -4 }, { -3478, 10, -3 }, { -29386, 10, -4 }, { -15014, 10, -4 }, { -4018, 10, -4 }, { -5401, 10, -4 }, { -1599, 10, -3 }, { 1199, 10, -3 }, { 4836, 10, -4 }, { 1543, 10, -3 }, { 14538, 10, -4 }, { 3382, 10, -4 }, { -36507, 10, -4 }, { 1304, 10, -3 }, { -4537, 10, -4 }, { 5203, 10, -4 }, { -51963, 10, -4 }, { 72253, 10, -4 }, { 61351, 10, -4 }, { -38358, 10, -4 }, { -38163, 10, -4 }, { -34318, 10, -4 } }, z { { 10624, 10, -4 }, { 1465, 10, -3 }, { -9585, 10, -4 }, { -5074, 10, -4 }, { -5279, 10, -4 }, { 2353, 10, -4 }, { 384, 10, -4 }, { -5545, 10, -4 }, { 2589, 10, -4 }, { 8434, 10, -4 }, { -10566, 10, -4 }, { 9219, 10, -4 }, { 1503, 10, -4 }, { 3225, 10, -4 }, { 181, 10, -3 }, { -131, 10, -4 }, { -7066, 10, -4 }, { -3885, 10, -4 }, { -775, 10, -4 }, { -346, 10, -3 }, { 16303, 10, -4 }, { -15979, 10, -4 }, { 9292, 10, -4 }, { -1218, 10, -4 }, { -1598, 10, -4 }, { -15442, 10, -4 }, { 9792, 10, -4 }, { -2388, 10, -4 }, { -272, 10, -3 }, { -2836, 10, -4 }, { -3404, 10, -4 }, { 10786, 10, -4 }, { 1563, 10, -4 }, { -5576, 10, -4 }, { 14322, 10, -4 }, { 14584, 10, -4 }, { -19695, 10, -4 }, { -12445, 10, -4 }, { 9492, 10, -4 }, { 19704, 10, -4 }, { -5212, 10, -4 }, { -2927, 10, -4 }, { -1783, 10, -3 }, { 21, 10, -3 }, { -3898, 10, -4 }, { 1873, 10, -3 }, { 24746, 10, -4 }, { -17104, 10, -4 }, { -24946, 10, -4 }, { 18178, 10, -4 }, { 9868, 10, -4 }, { -821, 10, -4 }, { -24214, 10, -4 }, { -15916, 10, -4 }, { 10787, 10, -4 }, { 18674, 10, -4 }, { -2795, 10, -4 }, { -2338, 10, -4 }, { -2943, 10, -4 }, { -3669, 10, -4 }, { 23043, 10, -4 }, { 17387, 10, -4 }, { -38, 10, -3 }, { 3838, 10, -4 }, { -14228, 10, -4 }, { -689, 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 "0396767C00000001" }, { 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 { 848317, 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 { "10050765 1 18195245744866203607", "102385 1 17976823408436692075", "10305334 12 17031584274470514808", "1100329 8 18337115656502831659", "11049842 53 17465673681188293804", "11331351 85 17845660239744591861", "12058002 1 17629517208901045903", "12166972 35 18272647970436885707", "12293681 160 18114738214204155843", "12788726 201 18190175677111013314", "13540713 4 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"3178227 256 18263098673443048195", "3534868 343 18263938635648958694", "4353968 344 17981322297323878246", "5171179 24 18339066147334476901", "6004065 56 18410569609054764099", "6700243 42 17700161836719600308", "79837 15 17185022874188578617", "9981440 41 17617374430433334817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66602, 10, -2 }, { 1247, 10, -2 }, { 848, 10, -2 }, { 119, 10, -2 }, { 677, 10, -2 }, { 1786, 10, -2 }, { -6, 10, -2 }, { -972, 10, -2 }, { 371, 10, -2 }, { -928, 10, -2 }, { -263, 10, -2 }, { 121, 10, -2 }, { -12, 10, -2 }, { 96, 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 { 1439659, 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 { 3715, 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, 45, 51, 6, 53, 49, 16, 42, 22, 10, 13, 28, 39, 8, 44, 46, 17, 27, 47, 37, 30, 38, 4, 50, 18, 21, 35, 2, 33, 31, 52, 41, 40, 48, 34, 25, 12, 24, 14, 7, 11, 36, 26, 5, 15, 29, 23, 43, 3, 19, 20, 9, 32 } } } } }, 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 0.45", "18 0.57", "19 -0.15", "2 -0.68", "20 0.06", "21 0.28", "24 -0.15", "25 0.2", "28 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 -0.11", "33 0.08", "34 0.28", "4 -0.36", "44 0.27", "5 -0.69", "52 0.15", "57 0.15", "6 -0.66", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "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 { 84, 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 25 32 33 rings", "5 7 13 15 16 19 rings", "6 16 19 24 28 30 31 rings", "6 20 22 23 26 27 29 rings", "6 6 9 12 13 14 15 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 } } }