PC-Compounds ::= { { id { id cid 22394358 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 15, 8, 30, 12, 13, 15, 9, 14, 44, 16, 17, 22, 25, 10, 11, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 19, 20, 45, 16, 18, 21, 23, 21, 46, 47, 48, 49, 50, 51, 52, 24, 25, 53, 54, 26, 28, 27, 55, 29, 27, 56, 57, 58, 59, 60, 30, 61, 31, 32, 33, 62, 34, 63 }, order { 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { 82853, 10, -4 }, { 55399, 10, -4 }, { -2712, 10, -4 }, { 27055, 10, -4 }, { -24403, 10, -4 }, { -55545, 10, -4 }, { -1643, 10, -4 }, { 14116, 10, -4 }, { -48675, 10, -4 }, { -37751, 10, -4 }, { -4264, 10, -3 }, { -29714, 10, -4 }, { -34589, 10, -4 }, { -66012, 10, -4 }, { -10658, 10, -4 }, { -5948, 10, -4 }, { 2112, 10, -4 }, { -5002, 10, -4 }, { -72709, 10, -4 }, { -76182, 10, -4 }, { 88, 10, -4 }, { -1196, 10, -4 }, { 709, 10, -3 }, { 3177, 10, -4 }, { 11993, 10, -4 }, { 10088, 10, -4 }, { 817, 10, -3 }, { 9365, 10, -4 }, { 2278, 10, -3 }, { 32109, 10, -4 }, { 45184, 10, -4 }, { 51281, 10, -4 }, { 64505, 10, -4 }, { 68016, 10, -4 }, { -55553, 10, -4 }, { -42193, 10, -4 }, { -30903, 10, -4 }, { -36095, 10, -4 }, { -50251, 10, -4 }, { -36068, 10, -4 }, { -21649, 10, -4 }, { -30147, 10, -4 }, { -41117, 10, -4 }, { -4886, 10, -3 }, { -6202, 10, -3 }, { -7676, 10, -4 }, { -77392, 10, -4 }, { -80504, 10, -4 }, { -6546, 10, -3 }, { -72401, 10, -4 }, { -79483, 10, -4 }, { -85121, 10, -4 }, { -9052, 10, -4 }, { -4005, 10, -4 }, { 173, 10, -3 }, { 13975, 10, -4 }, { 10569, 10, -4 }, { 15879, 10, -4 }, { 14514, 10, -4 }, { -13, 10, -3 }, { 23843, 10, -4 }, { 46651, 10, -4 }, { 71061, 10, -4 } }, y { { 30261, 10, -4 }, { 25641, 10, -4 }, { 10346, 10, -4 }, { 18943, 10, -4 }, { 5222, 10, -4 }, { 22603, 10, -4 }, { -12392, 10, -4 }, { 14691, 10, -4 }, { 15921, 10, -4 }, { 25065, 10, -4 }, { 2655, 10, -4 }, { 17914, 10, -4 }, { -3996, 10, -4 }, { 14103, 10, -4 }, { 2447, 10, -4 }, { -10336, 10, -4 }, { -25531, 10, -4 }, { -22255, 10, -4 }, { 21204, 10, -4 }, { 10602, 10, -4 }, { -31978, 10, -4 }, { -2097, 10, -4 }, { -32134, 10, -4 }, { -45687, 10, -4 }, { 4946, 10, -4 }, { -45728, 10, -4 }, { -5242, 10, -3 }, { -25513, 10, -4 }, { 2445, 10, -4 }, { 11576, 10, -4 }, { 13597, 10, -4 }, { 6742, 10, -4 }, { 11438, 10, -4 }, { 21704, 10, -4 }, { 14033, 10, -4 }, { 34196, 10, -4 }, { 28154, 10, -4 }, { 4365, 10, -4 }, { -4622, 10, -4 }, { 15638, 10, -4 }, { 24434, 10, -4 }, { -13229, 10, -4 }, { -6726, 10, -4 }, { 24977, 10, -4 }, { 4891, 10, -4 }, { -23861, 10, -4 }, { 306, 10, -2 }, { 14907, 10, -4 }, { 23517, 10, -4 }, { 3234, 10, -4 }, { 19483, 10, -4 }, { 6128, 10, -4 }, { 5203, 10, -4 }, { -6082, 10, -4 }, { -51026, 10, -4 }, { -51331, 10, -4 }, { -62995, 10, -4 }, { -16807, 10, -4 }, { -32305, 10, -4 }, { -22995, 10, -4 }, { -4812, 10, -4 }, { -1285, 10, -4 }, { 7443, 10, -4 } }, z { { -213, 10, -3 }, { 8198, 10, -4 }, { -22336, 10, -4 }, { 16894, 10, -4 }, { -16059, 10, -4 }, { 6516, 10, -4 }, { 818, 10, -4 }, { 19652, 10, -4 }, { -451, 10, -3 }, { -10222, 10, -4 }, { 313, 10, -4 }, { -2108, 10, -3 }, { -10832, 10, -4 }, { 11988, 10, -4 }, { -17205, 10, -4 }, { -12, 10, -1 }, { 2499, 10, -4 }, { -18781, 10, -4 }, { 2371, 10, -3 }, { 1163, 10, -4 }, { -9723, 10, -4 }, { 11004, 10, -4 }, { 13788, 10, -4 }, { -10752, 10, -4 }, { 10939, 10, -4 }, { 12528, 10, -4 }, { 458, 10, -4 }, { 26982, 10, -4 }, { 2517, 10, -4 }, { 6671, 10, -4 }, { 1571, 10, -4 }, { -871, 10, -3 }, { -11178, 10, -4 }, { -2691, 10, -4 }, { -12833, 10, -4 }, { -14364, 10, -4 }, { -2208, 10, -4 }, { 8961, 10, -4 }, { 3272, 10, -4 }, { -29721, 10, -4 }, { -24573, 10, -4 }, { -7062, 10, -4 }, { -1921, 10, -3 }, { 13843, 10, -4 }, { 1634, 10, -3 }, { -2914, 10, -3 }, { 20559, 10, -4 }, { 28139, 10, -4 }, { 31596, 10, -4 }, { -5991, 10, -4 }, { -4349, 10, -4 }, { 5671, 10, -4 }, { 8687, 10, -4 }, { 20719, 10, -4 }, { -201, 10, -2 }, { 21003, 10, -4 }, { -28, 10, -3 }, { 26139, 10, -4 }, { 33891, 10, -4 }, { 31785, 10, -4 }, { -5414, 10, -4 }, { -14317, 10, -4 }, { -18813, 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 "0155B5F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575089, 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 { 55914, 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 { "10165383 225 18411699902407325517", "10190206 1 18268134539070771135", "10369192 42 18334016098854200789", "10483366 6 15554456175503481921", "10674148 151 17346599669140999184", "10675989 125 18272373019357417296", "107951 10 18340763845016852814", "11007060 377 18057037123788652089", "11488393 25 18046340834287509754", "11578080 2 18337406950255128179", "11607047 403 17603593997609703555", "11621639 336 17700145308979927713", "11991303 11 18265061395512389154", "1200032 147 17131285562821885161", "12047536 79 17972320608680969489", "12160290 23 17538247985624673274", "12788726 201 17611755895397052238", "13540713 4 17606676921388184669", "14856354 85 16660640812784820152", "14955137 171 17979048528293356034", "15064986 266 18263932214925571134", "15183329 4 16343708733314317588", "16090146 7 17897993870617077734", "16114785 44 18121216747258041602", "16126227 98 18336547230725064572", "16628084 112 18198346157171148076", "20505436 4 17988923354154500735", "21033648 29 18270110335627554344", "21136928 129 18267881647523954008", "21365058 27 18410295826000366959", "21424621 283 18342177782462844736", "21756936 100 17168691047056731404", "3411729 13 18339361851568857367", "3610482 184 17314230146072585156", "38570 142 17846499223293953709", "4058900 60 18341057328146732904", "4516262 110 18412539886942861757", "469060 322 12252733915809811522", "508180 173 16487255521296957368", "5252454 2 18270664412415554805", "563151 40 18411418448889809039", "57527295 17 17916854846568166030", "58260988 587 18338806598181123331", "59444896 2 15337180514476134246", "613672 6 9367067829965015029", "6523845 18 18411410726570408693", "6698420 124 18343305898878767576", "6703917 75 18339086015472509455", "9896288 288 18269275828267674679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67376, 10, -2 }, { 1691, 10, -2 }, { 57, 10, -1 }, { 218, 10, -2 }, { 136, 10, -2 }, { 975, 10, -2 }, { -34, 10, -2 }, { -2812, 10, -2 }, { -302, 10, -2 }, { 245, 10, -2 }, { -82, 10, -2 }, { -15, 10, -1 }, { 11, 10, -2 }, { -115, 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 { 14421, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 121, 216, 154, 237, 220, 53, 85, 136, 124, 239, 162, 42, 5, 123, 74, 184, 134, 207, 241, 10, 72, 51, 48, 140, 149, 243, 235, 211, 8, 245, 242, 87, 52, 84, 96, 148, 139, 86, 39, 244, 224, 49, 141, 169, 186, 236, 80, 175, 210, 250, 195, 238, 221, 69, 146, 229, 185, 59, 156, 160, 219, 206, 194, 204, 202, 122, 153, 75, 132, 79, 20, 119, 2, 212, 209, 68, 190, 135, 137, 110, 44, 147, 30, 142, 125, 28, 35, 187, 29, 198, 37, 196, 11, 188, 21, 45, 26, 247, 108, 36, 66, 159, 217, 103, 115, 189, 138, 114, 70, 16, 214, 24, 73, 248, 199, 54, 163, 233, 90, 249, 101, 4, 50, 171, 63, 109, 58, 167, 98, 144, 128, 200, 32, 143, 97, 201, 222, 226, 193, 22, 14, 88, 218, 191, 25, 99, 164, 145, 172, 56, 213, 150, 203, 27, 168, 215, 192, 9, 82, 89, 117, 40, 205, 230, 225, 179, 81, 165, 161, 23, 158, 104, 46, 130, 151, 173, 234, 120, 152, 111, 61, 177, 38, 228, 78, 227, 231, 105, 100, 232, 178, 62, 174, 116, 176, 102, 83, 3, 31, 33, 180, 129, 13, 131, 181, 47, 15, 182, 157, 155, 95, 106, 76, 133, 41, 91, 57, 246, 208, 12, 71, 183, 126, 93, 18, 60, 34, 77, 127, 112, 197, 170, 67, 223, 118, 113, 107, 166, 43, 240, 6, 55, 64, 17, 65, 92, 94, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.12", "12 0.3", "13 0.3", "14 0.27", "15 0.71", "16 -0.24", "17 -0.15", "18 -0.15", "2 -0.08", "22 0.44", "23 -0.14", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 0.14", "31 0.04", "32 -0.15", "33 -0.15", "34 0.16", "4 -0.02", "44 0.36", "46 0.15", "5 -0.66", "55 0.15", "56 0.15", "57 0.15", "6 -0.9", "61 0.15", "62 0.15", "63 0.15", "7 0.05", "8 -0.41", "9 0.27" } }, { 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 { 82, 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 { "11", "1 3 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 8 acceptor", "3 14 19 20 hydrophobe", "5 2 31 32 33 34 rings", "5 4 8 25 29 30 rings", "5 7 16 17 18 21 rings", "6 17 21 23 24 26 27 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }