PC-Compounds ::= { { id { id cid 60187818 }, 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 }, element { f, f, f, 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 29, 29, 29, 18, 52, 19, 25, 10, 11, 15, 14, 16, 25, 19, 28, 50, 12, 14, 30, 13, 16, 31, 13, 18, 32, 19, 33, 34, 35, 17, 36, 37, 24, 20, 21, 38, 39, 40, 22, 41, 42, 23, 43, 44, 23, 45, 46, 47, 48, 26, 49, 27, 27, 51, 53, 29, 54, 55 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 16, bottom 13, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 18, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 19, bottom 12, below 33, 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 }, conformers { { x { { -58913, 10, -4 }, { -48076, 10, -4 }, { -42933, 10, -4 }, { 4925, 10, -4 }, { -26197, 10, -4 }, { 655, 10, -3 }, { 1705, 10, -3 }, { 5835, 10, -4 }, { -23704, 10, -4 }, { 13626, 10, -4 }, { 5029, 10, -4 }, { -361, 10, -4 }, { -5385, 10, -4 }, { 12669, 10, -4 }, { 29621, 10, -4 }, { 2532, 10, -4 }, { 34303, 10, -4 }, { 392, 10, -4 }, { -19525, 10, -4 }, { 36805, 10, -4 }, { 47858, 10, -4 }, { 45496, 10, -4 }, { 52518, 10, -4 }, { -2678, 10, -4 }, { 3704, 10, -4 }, { -5202, 10, -4 }, { -2367, 10, -4 }, { -36845, 10, -4 }, { -46727, 10, -4 }, { 20792, 10, -4 }, { 532, 10, -3 }, { -665, 10, -3 }, { -5145, 10, -4 }, { 22751, 10, -4 }, { 765, 10, -3 }, { 37263, 10, -4 }, { 29186, 10, -4 }, { 26985, 10, -4 }, { -9501, 10, -4 }, { 7318, 10, -4 }, { 42286, 10, -4 }, { 2755, 10, -3 }, { 47193, 10, -4 }, { 54961, 10, -4 }, { 52655, 10, -4 }, { 39286, 10, -4 }, { 49586, 10, -4 }, { 63413, 10, -4 }, { -5265, 10, -4 }, { -17434, 10, -4 }, { -9563, 10, -4 }, { 5282, 10, -4 }, { -4254, 10, -4 }, { -35863, 10, -4 }, { -40275, 10, -4 } }, y { { 14032, 10, -4 }, { 16371, 10, -4 }, { 28786, 10, -4 }, { 4579, 10, -4 }, { -429, 10, -3 }, { -45687, 10, -4 }, { 3318, 10, -4 }, { -22528, 10, -4 }, { 8279, 10, -4 }, { -5128, 10, -4 }, { 2278, 10, -4 }, { 372, 10, -4 }, { 668, 10, -3 }, { -19958, 10, -4 }, { 34, 10, -3 }, { -11812, 10, -4 }, { 12083, 10, -4 }, { 1088, 10, -3 }, { 2918, 10, -4 }, { 24719, 10, -4 }, { 9735, 10, -4 }, { 33358, 10, -4 }, { 23721, 10, -4 }, { -14064, 10, -4 }, { -3587, 10, -3 }, { -27485, 10, -4 }, { -37994, 10, -4 }, { 5969, 10, -4 }, { 16402, 10, -4 }, { -3955, 10, -4 }, { 9513, 10, -4 }, { -7859, 10, -4 }, { 17654, 10, -4 }, { -24193, 10, -4 }, { -25783, 10, -4 }, { -1637, 10, -4 }, { -8698, 10, -4 }, { 14271, 10, -4 }, { 15164, 10, -4 }, { 18977, 10, -4 }, { 2242, 10, -3 }, { 29857, 10, -4 }, { 3068, 10, -4 }, { 5326, 10, -4 }, { 39272, 10, -4 }, { 40375, 10, -4 }, { 25968, 10, -4 }, { 24605, 10, -4 }, { -5944, 10, -4 }, { 14338, 10, -4 }, { -28859, 10, -4 }, { 11391, 10, -4 }, { -48158, 10, -4 }, { 6186, 10, -4 }, { -4005, 10, -4 } }, z { { -1314, 10, -3 }, { 5637, 10, -4 }, { -11602, 10, -4 }, { 44622, 10, -4 }, { 12621, 10, -4 }, { 4312, 10, -4 }, { 6476, 10, -4 }, { 1234, 10, -4 }, { -6815, 10, -4 }, { 17988, 10, -4 }, { -1954, 10, -4 }, { 21709, 10, -4 }, { 8535, 10, -4 }, { 13991, 10, -4 }, { -159, 10, -4 }, { -7099, 10, -4 }, { -8572, 10, -4 }, { 32795, 10, -4 }, { 5246, 10, -4 }, { -4, 10, -2 }, { -15163, 10, -4 }, { -9489, 10, -4 }, { -1907, 10, -3 }, { -19272, 10, -4 }, { -2539, 10, -4 }, { -23744, 10, -4 }, { -15988, 10, -4 }, { -12364, 10, -4 }, { -7796, 10, -4 }, { 26188, 10, -4 }, { -10183, 10, -4 }, { 25302, 10, -4 }, { 9357, 10, -4 }, { 13006, 10, -4 }, { 21816, 10, -4 }, { 7481, 10, -4 }, { -6347, 10, -4 }, { -16464, 10, -4 }, { 34707, 10, -4 }, { 30259, 10, -4 }, { 8822, 10, -4 }, { 2386, 10, -4 }, { -23816, 10, -4 }, { -8059, 10, -4 }, { -3691, 10, -4 }, { -15177, 10, -4 }, { -2939, 10, -3 }, { -1849, 10, -3 }, { -25978, 10, -4 }, { -12022, 10, -4 }, { -33575, 10, -4 }, { 5155, 10, -3 }, { -19231, 10, -4 }, { -23261, 10, -4 }, { -9427, 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 "039664AA00000001" }, { 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 { 640926, 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 { 45676, 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 { "10721379 63 17981899544410200069", "11421498 54 17702960132077014257", "11578080 2 17321598887363375057", "11582403 64 17894631469811923200", "12633257 1 15140964023352030844", "12714826 92 17412759667474942190", "12788726 201 17978777240604388598", "12969540 114 18410860996473440588", "13149001 5 17345185808265576080", "133893 2 17909575872985445938", "14747281 78 17680738950244615708", "15163728 17 18261692397026611253", "15219462 58 15360194375139964598", "15849732 13 18265881481337972474", "15878777 1 8995848098828620522", "17980427 26 17096069347391905162", "20600515 1 16474019239201515014", "21033648 29 18337956813116566060", "21304303 282 18049139349415762898", "21756936 100 17605276379676571740", "22907989 373 16770734963803516708", "23419403 2 17464865269964658866", "25265897 201 17907337512224943676", "2838139 119 18259983790559859548", "298252 57 18335984246163497688", "3027735 51 13972872462148188652", "3380486 145 12053860806350421526", "376196 1 18040436568426266444", "394222 165 18338235964225319426", "44802255 64 18119272746892354918", "46194498 28 18120370961297777237", "484985 159 16412141328115684734", "550186 7 17750533925398467819", "56616090 13 18040715913267983972", "59755656 520 18057071153109852612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54243, 10, -2 }, { 857, 10, -2 }, { 436, 10, -2 }, { 294, 10, -2 }, { 78, 10, -2 }, { 467, 10, -2 }, { -319, 10, -2 }, { -1258, 10, -2 }, { 718, 10, -2 }, { -109, 10, -2 }, { 182, 10, -2 }, { 1, 10, -1 }, { -47, 10, -2 }, { -55, 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 { 1162786, 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 { 302, 10, 0 } } } } }, 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, 17, 20, 15, 7, 22, 11, 21, 19, 23, 2, 12, 4, 14, 3, 16, 9, 8, 18, 5, 24, 6, 13, 10 } } } } }, 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 -0.34", "10 0.27", "11 0.41", "13 0.06", "14 0.3", "15 0.27", "16 -0.03", "18 0.28", "19 0.57", "2 -0.34", "24 -0.15", "25 0.62", "26 -0.15", "27 -0.14", "28 0.3", "29 1.02", "3 -0.34", "4 -0.68", "49 0.15", "5 -0.57", "50 0.37", "51 0.15", "52 0.4", "53 0.15", "6 -0.57", "7 -0.81", "8 -0.47", "9 -0.73" } }, { 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 { 88, 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 { "9", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 17 20 21 22 23 rings", "6 8 16 24 25 26 27 rings", "8 7 8 10 11 12 13 14 16 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }