PC-Compounds ::= { { id { id cid 7946312 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 44, 18, 26, 27, 24, 28, 11, 14, 7, 8, 30, 31, 9, 32, 33, 11, 12, 10, 34, 35, 11, 15, 13, 18, 14, 17, 19, 16, 36, 22, 23, 20, 37, 21, 38, 21, 39, 40, 24, 41, 25, 42, 26, 26, 43, 29, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 11, right 15, rtop 16, rbottom 36, parity same, type planar } }, 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 }, conformers { { x { { 49599, 10, -4 }, { 51526, 10, -4 }, { -6379, 10, -3 }, { -50937, 10, -4 }, { 19919, 10, -4 }, { 18654, 10, -4 }, { 4416, 10, -4 }, { 23791, 10, -4 }, { -4602, 10, -4 }, { 566, 10, -4 }, { 1528, 10, -3 }, { 37527, 10, -4 }, { 42472, 10, -4 }, { 33182, 10, -4 }, { -7885, 10, -4 }, { -22539, 10, -4 }, { 5626, 10, -3 }, { 46766, 10, -4 }, { 38053, 10, -4 }, { 60875, 10, -4 }, { 51752, 10, -4 }, { -29848, 10, -4 }, { -28842, 10, -4 }, { -43759, 10, -4 }, { -42751, 10, -4 }, { -5021, 10, -3 }, { -69262, 10, -4 }, { -53581, 10, -4 }, { -82633, 10, -4 }, { 24925, 10, -4 }, { 18922, 10, -4 }, { 4427, 10, -4 }, { 52, 10, -3 }, { -5053, 10, -4 }, { -14729, 10, -4 }, { -4214, 10, -4 }, { 63664, 10, -4 }, { 31102, 10, -4 }, { 71531, 10, -4 }, { 55253, 10, -4 }, { -24872, 10, -4 }, { -23144, 10, -4 }, { -47642, 10, -4 }, { 55789, 10, -4 }, { -70593, 10, -4 }, { -62586, 10, -4 }, { -44244, 10, -4 }, { -5876, 10, -3 }, { -59998, 10, -4 }, { -87174, 10, -4 }, { -81478, 10, -4 }, { -89494, 10, -4 } }, y { { 23338, 10, -4 }, { 25918, 10, -4 }, { -4337, 10, -4 }, { -10085, 10, -4 }, { -12698, 10, -4 }, { 2521, 10, -3 }, { 26403, 10, -4 }, { 1109, 10, -3 }, { 15861, 10, -4 }, { 1925, 10, -4 }, { 64, 10, -4 }, { 8645, 10, -4 }, { -4438, 10, -4 }, { -14958, 10, -4 }, { -8177, 10, -4 }, { -7181, 10, -4 }, { -7144, 10, -4 }, { 19987, 10, -4 }, { -27992, 10, -4 }, { -20265, 10, -4 }, { -30707, 10, -4 }, { -9125, 10, -4 }, { -4302, 10, -4 }, { -817, 10, -3 }, { -3347, 10, -4 }, { -5281, 10, -4 }, { 8129, 10, -4 }, { 1422, 10, -4 }, { 10214, 10, -4 }, { 32036, 10, -4 }, { 28494, 10, -4 }, { 25169, 10, -4 }, { 36432, 10, -4 }, { 17487, 10, -4 }, { 17438, 10, -4 }, { -18208, 10, -4 }, { 789, 10, -4 }, { -36342, 10, -4 }, { -22325, 10, -4 }, { -40981, 10, -4 }, { -11389, 10, -4 }, { -279, 10, -3 }, { -1172, 10, -4 }, { 3093, 10, -3 }, { 79, 10, -2 }, { 16448, 10, -4 }, { 5448, 10, -4 }, { 9116, 10, -4 }, { -1592, 10, -4 }, { 19658, 10, -4 }, { 10288, 10, -4 }, { 2028, 10, -4 } }, z { { -14204, 10, -4 }, { 8297, 10, -4 }, { 5204, 10, -4 }, { -1876, 10, -3 }, { 1085, 10, -4 }, { -813, 10, -4 }, { 4571, 10, -4 }, { -8, 10, -3 }, { -1779, 10, -4 }, { 843, 10, -4 }, { 619, 10, -4 }, { -542, 10, -4 }, { -83, 10, -4 }, { 761, 10, -4 }, { 3476, 10, -4 }, { 3893, 10, -4 }, { -453, 10, -4 }, { -1361, 10, -4 }, { 1231, 10, -4 }, { 3, 10, -3 }, { 875, 10, -4 }, { -7739, 10, -4 }, { 15914, 10, -4 }, { -7342, 10, -4 }, { 16312, 10, -4 }, { 4685, 10, -4 }, { 9453, 10, -4 }, { -26762, 10, -4 }, { 2668, 10, -4 }, { 5028, 10, -4 }, { -11277, 10, -4 }, { 15483, 10, -4 }, { 2481, 10, -4 }, { -12628, 10, -4 }, { 2065, 10, -4 }, { 5535, 10, -4 }, { -1107, 10, -4 }, { 1884, 10, -4 }, { -252, 10, -4 }, { 1255, 10, -4 }, { -1714, 10, -3 }, { 25045, 10, -4 }, { 25767, 10, -4 }, { -14724, 10, -4 }, { 20324, 10, -4 }, { 6883, 10, -4 }, { -30816, 10, -4 }, { -20956, 10, -4 }, { -35086, 10, -4 }, { 5797, 10, -4 }, { -8219, 10, -4 }, { 5077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0079404800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086178, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50866, 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 { "10411042 1 18121502359164249970", "11578080 2 13263833818007595844", "12107183 9 18055084150725256753", "12236239 1 18060421339528533651", "12403259 415 17530960276895800183", "12616971 3 18202001023372747111", "13533116 47 18413392038254797866", "13782708 43 17458631154930857587", "14117953 113 18130793304330666910", "14856354 85 14129352793193218233", "15081414 286 18187929516399568148", "15119646 104 18343863311938485127", "15183329 4 18411128118170088359", "15419008 47 17603303731088015909", "1577012 14 18131633417756691615", "17349148 13 17417813976066533639", "17857418 61 18060416902247256538", "18335252 114 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18130516283540698012", "57724786 102 18041285482177439469", "70251023 43 18263648360189312746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 1888, 10, -2 }, { 284, 10, -2 }, { 132, 10, -2 }, { 2147, 10, -2 }, { 64, 10, -2 }, { 65, 10, -2 }, { -226, 10, -2 }, { 58, 10, -2 }, { -614, 10, -2 }, { -1, 10, -2 }, { 267, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 125018, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 4, 2, 8, 5, 10, 9, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.65", "10 -0.17", "11 0.34", "12 0.09", "14 0.31", "15 -0.18", "16 0.03", "17 -0.15", "18 0.63", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.62", "6 0.14", "8 -0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 1 2 18 anion", "6 13 14 17 19 20 21 rings", "6 16 22 23 24 25 26 rings", "6 5 8 11 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }