PC-Compound ::= { id { id cid 3548572 }, 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 }, element { cl, s, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 29, 19, 15, 16, 20, 28, 25, 32, 31, 33, 10, 12, 13, 14, 17, 19, 19, 24, 51, 11, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 18, 48, 49, 20, 21, 22, 23, 50, 25, 52, 25, 53, 26, 27, 29, 54, 30, 55, 56, 57, 58, 31, 31, 59, 60, 61, 62, 63, 64, 65 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 64, 65 }, conformers { { x { { 12055, 10, -4 }, { 675, 10, -3 }, { -62367, 10, -4 }, { 35011, 10, -4 }, { 55281, 10, -4 }, { -11274, 10, -4 }, { -37246, 10, -4 }, { 256, 10, -3 }, { -5414, 10, -4 }, { -28948, 10, -4 }, { -17209, 10, -4 }, { -44738, 10, -4 }, { -46525, 10, -4 }, { -8355, 10, -4 }, { -53416, 10, -4 }, { -55151, 10, -4 }, { 1425, 10, -3 }, { 25206, 10, -4 }, { 1399, 10, -4 }, { 35101, 10, -4 }, { 25425, 10, -4 }, { 45217, 10, -4 }, { 35542, 10, -4 }, { -684, 10, -3 }, { 45438, 10, -4 }, { 2173, 10, -4 }, { -17262, 10, -4 }, { 45505, 10, -4 }, { 765, 10, -4 }, { -1867, 10, -3 }, { -9658, 10, -4 }, { 54872, 10, -4 }, { -19476, 10, -4 }, { -24691, 10, -4 }, { -34723, 10, -4 }, { -11279, 10, -4 }, { -20765, 10, -4 }, { -51099, 10, -4 }, { -3785, 10, -3 }, { -41109, 10, -4 }, { -53029, 10, -4 }, { -14699, 10, -4 }, { -4415, 10, -4 }, { -59453, 10, -4 }, { -47328, 10, -4 }, { -49116, 10, -4 }, { -62469, 10, -4 }, { 18132, 10, -4 }, { 11134, 10, -4 }, { 178, 10, -2 }, { -9643, 10, -4 }, { 53191, 10, -4 }, { 35106, 10, -4 }, { 10673, 10, -4 }, { -2436, 10, -3 }, { 45108, 10, -4 }, { 55313, 10, -4 }, { 43892, 10, -4 }, { -26816, 10, -4 }, { 63424, 10, -4 }, { 5608, 10, -3 }, { 45849, 10, -4 }, { -29829, 10, -4 }, { -15793, 10, -4 }, { -19201, 10, -4 } }, y { { 31028, 10, -4 }, { -31526, 10, -4 }, { -775, 10, -4 }, { -1952, 10, -3 }, { 13771, 10, -4 }, { 44901, 10, -4 }, { -12468, 10, -4 }, { -18302, 10, -4 }, { -853, 10, -3 }, { -2242, 10, -3 }, { -26464, 10, -4 }, { -4428, 10, -4 }, { -18921, 10, -4 }, { -14594, 10, -4 }, { 5796, 10, -4 }, { -8351, 10, -4 }, { -24204, 10, -4 }, { -14151, 10, -4 }, { -18737, 10, -4 }, { -12293, 10, -4 }, { -6638, 10, -4 }, { -2922, 10, -4 }, { 2733, 10, -4 }, { 5061, 10, -4 }, { 4591, 10, -4 }, { 10802, 10, -4 }, { 12692, 10, -4 }, { -16978, 10, -4 }, { 24177, 10, -4 }, { 26067, 10, -4 }, { 31808, 10, -4 }, { 21142, 10, -4 }, { 47655, 10, -4 }, { -18214, 10, -4 }, { -31249, 10, -4 }, { -33977, 10, -4 }, { -31462, 10, -4 }, { -1091, 10, -3 }, { 916, 10, -4 }, { -24451, 10, -4 }, { -25996, 10, -4 }, { -7277, 10, -4 }, { -9735, 10, -4 }, { 11383, 10, -4 }, { 13043, 10, -4 }, { -1588, 10, -4 }, { -13179, 10, -4 }, { -32819, 10, -4 }, { -28324, 10, -4 }, { -7992, 10, -4 }, { -10917, 10, -4 }, { -966, 10, -4 }, { 823, 10, -3 }, { 5289, 10, -4 }, { 8323, 10, -4 }, { -6722, 10, -4 }, { -19516, 10, -4 }, { -23613, 10, -4 }, { 31947, 10, -4 }, { 27981, 10, -4 }, { 14593, 10, -4 }, { 27315, 10, -4 }, { 44726, 10, -4 }, { 42453, 10, -4 }, { 58422, 10, -4 } }, z { { 5309, 10, -4 }, { -25577, 10, -4 }, { 6095, 10, -4 }, { -14206, 10, -4 }, { 13216, 10, -4 }, { -762, 10, -3 }, { 12604, 10, -4 }, { -1837, 10, -4 }, { -22221, 10, -4 }, { 19364, 10, -4 }, { 10431, 10, -4 }, { 2236, 10, -3 }, { 3214, 10, -4 }, { 6748, 10, -4 }, { 15075, 10, -4 }, { -3624, 10, -4 }, { 4917, 10, -4 }, { 6997, 10, -4 }, { -15888, 10, -4 }, { -2657, 10, -4 }, { 18747, 10, -4 }, { -561, 10, -4 }, { 20843, 10, -4 }, { -18457, 10, -4 }, { 11191, 10, -4 }, { -9493, 10, -4 }, { -23721, 10, -4 }, { -23522, 10, -4 }, { -5792, 10, -4 }, { -20019, 10, -4 }, { -11054, 10, -4 }, { 25425, 10, -4 }, { 3713, 10, -4 }, { 28572, 10, -4 }, { 22378, 10, -4 }, { 15788, 10, -4 }, { 1343, 10, -4 }, { 28528, 10, -4 }, { 29005, 10, -4 }, { -4529, 10, -4 }, { 8523, 10, -4 }, { 1766, 10, -4 }, { 15741, 10, -4 }, { 22297, 10, -4 }, { 9527, 10, -4 }, { -9803, 10, -4 }, { -10179, 10, -4 }, { -591, 10, -4 }, { 146, 10, -2 }, { 26369, 10, -4 }, { -31161, 10, -4 }, { -7651, 10, -4 }, { 30183, 10, -4 }, { -5714, 10, -4 }, { -30698, 10, -4 }, { -27346, 10, -4 }, { -19357, 10, -4 }, { -32082, 10, -4 }, { -24162, 10, -4 }, { 2536, 10, -3 }, { 34122, 10, -4 }, { 26097, 10, -4 }, { 1703, 10, -4 }, { 1261, 10, -3 }, { 5602, 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 "0036259C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1278141, 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 { 50748, 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 18190441810195478355", "11445158 3 16557635114176954534", "12156800 1 16980739300880583564", "12422481 6 18191296285776364072", "12633257 1 18114462370182654507", "12788726 201 17676496016245135346", "15420108 30 17837210746430264900", "15775530 1 17907586826091116662", "161222 619 18339911710177370844", "17974551 9 17318175287548933993", "17980427 23 18269840977244026771", "20600515 1 17968672604417720579", "21033648 29 18342186595688543483", "3493558 16 17986398995273430971", "392239 28 17823401859727619434", "469060 322 18123722473969990314", "56638632 10 17915726768485527201", "6004065 56 18335696183582713367", "653340 110 18191307074718484465", "9981440 41 17905845359292864810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64642, 10, -2 }, { 1105, 10, -2 }, { 485, 10, -2 }, { 281, 10, -2 }, { 227, 10, -2 }, { 533, 10, -2 }, { 51, 10, -2 }, { -115, 10, -2 }, { -719, 10, -2 }, { 136, 10, -2 }, { 133, 10, -2 }, { -81, 10, -2 }, { -51, 10, -2 }, { 355, 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 { 1325161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3776, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 36, 157, 130, 136, 201, 60, 51, 94, 90, 146, 194, 152, 23, 99, 192, 9, 132, 66, 169, 20, 30, 108, 191, 124, 150, 149, 46, 177, 167, 72, 209, 48, 115, 67, 70, 16, 134, 202, 214, 47, 105, 161, 127, 26, 82, 186, 114, 33, 182, 207, 62, 170, 131, 116, 172, 17, 140, 164, 159, 133, 197, 28, 208, 166, 178, 52, 200, 101, 7, 217, 180, 158, 75, 55, 171, 102, 218, 195, 119, 24, 189, 118, 1, 19, 162, 83, 190, 3, 199, 184, 76, 18, 53, 89, 109, 175, 78, 71, 80, 155, 74, 123, 11, 92, 138, 122, 32, 160, 95, 43, 25, 212, 39, 103, 50, 87, 128, 117, 21, 211, 156, 168, 187, 151, 49, 5, 107, 41, 139, 56, 216, 129, 29, 147, 96, 196, 22, 126, 81, 100, 91, 125, 143, 40, 111, 176, 31, 98, 27, 120, 58, 8, 2, 210, 198, 84, 37, 73, 183, 38, 188, 145, 142, 15, 45, 14, 154, 141, 6, 174, 173, 204, 86, 193, 79, 165, 63, 153, 213, 12, 163, 135, 110, 181, 205, 88, 54, 65, 206, 64, 77, 137, 44, 203, 112, 10, 97, 68, 34, 148, 69, 59, 42, 179, 85, 185, 13, 57, 215, 35, 61, 113, 121, 144, 106, 104, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.18", "10 0.27", "12 0.27", "13 0.27", "14 0.3", "15 0.28", "16 0.28", "17 0.44", "18 -0.14", "19 0.5", "2 -0.38", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.18", "3 -0.56", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "4 -0.36", "5 -0.36", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.36", "7 -0.81", "8 -0.66", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "6 18 20 21 22 23 25 rings", "6 24 26 27 29 30 31 rings", "6 3 7 12 13 15 16 rings" } } }, count { heavy-atom 33, 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 2 } }