PC-Compounds ::= { { id { id cid 19063106 }, 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, 67, 68 }, element { o, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 28, 31, 33, 32, 34, 10, 11, 14, 12, 13, 16, 17, 21, 23, 21, 25, 21, 27, 27, 61, 62, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 15, 43, 44, 17, 45, 46, 18, 19, 47, 48, 20, 22, 49, 24, 50, 24, 51, 52, 53, 54, 55, 26, 29, 27, 30, 56, 57, 58, 31, 59, 32, 60, 32, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 66, 67, 68 }, conformers { { x { { -63777, 10, -4 }, { 19934, 10, -4 }, { 47654, 10, -4 }, { -17269, 10, -4 }, { -35842, 10, -4 }, { 24175, 10, -4 }, { 22693, 10, -4 }, { 44063, 10, -4 }, { 64046, 10, -4 }, { -31085, 10, -4 }, { -16951, 10, -4 }, { -37091, 10, -4 }, { -22476, 10, -4 }, { -11467, 10, -4 }, { 3795, 10, -4 }, { -44173, 10, -4 }, { 9783, 10, -4 }, { -58034, 10, -4 }, { -38498, 10, -4 }, { -66219, 10, -4 }, { 30642, 10, -4 }, { -46683, 10, -4 }, { 32044, 10, -4 }, { -60543, 10, -4 }, { 28828, 10, -4 }, { 42828, 10, -4 }, { 49881, 10, -4 }, { -65966, 10, -4 }, { 21424, 10, -4 }, { 49133, 10, -4 }, { 27618, 10, -4 }, { 41487, 10, -4 }, { 5795, 10, -4 }, { 5025, 10, -3 }, { -31347, 10, -4 }, { -37324, 10, -4 }, { -22784, 10, -4 }, { -6732, 10, -4 }, { -47467, 10, -4 }, { -31825, 10, -4 }, { -22797, 10, -4 }, { -15645, 10, -4 }, { -14045, 10, -4 }, { -15336, 10, -4 }, { 7744, 10, -4 }, { 714, 10, -3 }, { 5526, 10, -4 }, { 6896, 10, -4 }, { -27771, 10, -4 }, { -77026, 10, -4 }, { -4227, 10, -3 }, { 38458, 10, -4 }, { 3828, 10, -3 }, { 25614, 10, -4 }, { -66915, 10, -4 }, { -70446, 10, -4 }, { -56504, 10, -4 }, { -72857, 10, -4 }, { 10633, 10, -4 }, { 5995, 10, -3 }, { 68613, 10, -4 }, { 6859, 10, -3 }, { 2606, 10, -4 }, { 2114, 10, -4 }, { 1272, 10, -4 }, { 55124, 10, -4 }, { 40907, 10, -4 }, { 56948, 10, -4 } }, y { { 543, 10, -3 }, { -37223, 10, -4 }, { -38967, 10, -4 }, { 24736, 10, -4 }, { 3191, 10, -4 }, { 3347, 10, -3 }, { 10199, 10, -4 }, { 21333, 10, -4 }, { 8994, 10, -4 }, { 27306, 10, -4 }, { 13478, 10, -4 }, { 1504, 10, -3 }, { 754, 10, -4 }, { 36693, 10, -4 }, { 35634, 10, -4 }, { -7841, 10, -4 }, { 34425, 10, -4 }, { -6559, 10, -4 }, { -20202, 10, -4 }, { -17641, 10, -4 }, { 21076, 10, -4 }, { -31283, 10, -4 }, { 45795, 10, -4 }, { -30001, 10, -4 }, { -1723, 10, -4 }, { -2747, 10, -4 }, { 9236, 10, -4 }, { 8281, 10, -4 }, { -13501, 10, -4 }, { -15267, 10, -4 }, { -25988, 10, -4 }, { -26875, 10, -4 }, { -35437, 10, -4 }, { -43814, 10, -4 }, { 35655, 10, -4 }, { 30115, 10, -4 }, { 158, 10, -2 }, { 11249, 10, -4 }, { 17304, 10, -4 }, { 13157, 10, -4 }, { -7049, 10, -4 }, { -2543, 10, -4 }, { 45596, 10, -4 }, { 38402, 10, -4 }, { 44708, 10, -4 }, { 27368, 10, -4 }, { 25928, 10, -4 }, { 43238, 10, -4 }, { -21594, 10, -4 }, { -16718, 10, -4 }, { -409, 10, -2 }, { 4678, 10, -3 }, { 45882, 10, -4 }, { 54657, 10, -4 }, { -38627, 10, -4 }, { 18224, 10, -4 }, { 8281, 10, -4 }, { 987, 10, -4 }, { -1229, 10, -3 }, { -16264, 10, -4 }, { 18006, 10, -4 }, { 2173, 10, -4 }, { -3109, 10, -3 }, { -29765, 10, -4 }, { -45392, 10, -4 }, { -53566, 10, -4 }, { -45036, 10, -4 }, { -36999, 10, -4 } }, z { { 1621, 10, -4 }, { 45, 10, -3 }, { 1324, 10, -4 }, { 2496, 10, -4 }, { -115, 10, -4 }, { -4563, 10, -4 }, { -2921, 10, -4 }, { -3151, 10, -4 }, { -1717, 10, -4 }, { -1746, 10, -4 }, { 11916, 10, -4 }, { -8659, 10, -4 }, { 5452, 10, -4 }, { 8598, 10, -4 }, { 8838, 10, -4 }, { -2286, 10, -4 }, { -5159, 10, -4 }, { -1387, 10, -4 }, { -5377, 10, -4 }, { -3581, 10, -4 }, { -3491, 10, -4 }, { -757, 10, -3 }, { -524, 10, -3 }, { -6671, 10, -4 }, { -1888, 10, -4 }, { -1435, 10, -4 }, { -2115, 10, -4 }, { 1542, 10, -3 }, { -1233, 10, -4 }, { -356, 10, -4 }, { -159, 10, -4 }, { 281, 10, -4 }, { -63, 10, -4 }, { 14488, 10, -4 }, { -8855, 10, -4 }, { 6847, 10, -4 }, { 20932, 10, -4 }, { 15148, 10, -4 }, { -11284, 10, -4 }, { -18109, 10, -4 }, { 13163, 10, -4 }, { -2486, 10, -4 }, { 2713, 10, -4 }, { 18723, 10, -4 }, { 136, 10, -2 }, { 15199, 10, -4 }, { -10629, 10, -4 }, { -11037, 10, -4 }, { -6354, 10, -4 }, { -2909, 10, -4 }, { -10019, 10, -4 }, { 3586, 10, -4 }, { -14242, 10, -4 }, { -5575, 10, -4 }, { -8391, 10, -4 }, { 16189, 10, -4 }, { 20925, 10, -4 }, { 19793, 10, -4 }, { -1606, 10, -4 }, { -88, 10, -4 }, { -253, 10, -3 }, { 4222, 10, -4 }, { -9598, 10, -4 }, { 8557, 10, -4 }, { 541, 10, -4 }, { 13648, 10, -4 }, { 20057, 10, -4 }, { 19828, 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 "0122E14200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 151126, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5586, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 18264200318872777002", "11014199 57 18268149747565458534", "11136131 41 18262789804927208912", "11963148 33 18262513677269469794", "12107183 9 18272102574189545953", "12166972 35 17968665916857949726", "13560911 43 18335699433987051762", "1361 2 18193555799003055385", "14394314 77 18342181076824034777", "14904385 45 18260834748388307203", "15001296 14 18336263547823608959", "15250474 111 18341898528089617013", "15320467 1 18338797943663876655", "15400415 2 17761492891364882501", "16067689 302 18051699043104839615", "17492 89 18410853226761005172", "19301676 85 17760358895491101167", "19319366 153 18052252088140522508", "20028762 73 18271812367216703076", "21133410 171 17393838991832133987", "23559900 14 18411407411293155185", "23569914 152 17979880923652218429", "25222932 49 18129096899770382077", "3680242 22 18341060657321283083", "463206 1 18268432510969054421", "99344 41 18411697724922079813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65221, 10, -2 }, { 1675, 10, -2 }, { 667, 10, -2 }, { 95, 10, -2 }, { 1412, 10, -2 }, { 14, 10, -2 }, { 25, 10, -2 }, { 1008, 10, -2 }, { -11, 10, -2 }, { -624, 10, -2 }, { 41, 10, -2 }, { 5, 10, -1 }, { -4, 10, -2 }, { -294, 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 { 1388736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 28, 37, 47, 34, 59, 56, 6, 9, 30, 12, 52, 61, 11, 46, 42, 62, 25, 5, 26, 44, 51, 21, 27, 24, 10, 14, 8, 41, 7, 29, 49, 60, 58, 22, 55, 19, 40, 17, 39, 15, 57, 18, 48, 45, 13, 31, 3, 16, 32, 23, 4, 2, 35, 33, 38, 54, 53, 43, 20, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.27", "16 0.1", "17 0.37", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.72", "22 -0.15", "23 0.37", "24 -0.15", "25 0.31", "27 0.41", "28 0.28", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 0.28", "34 0.28", "4 -0.81", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "55 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.4", "62 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 9 donor", "4 6 7 8 21 cation", "6 16 18 19 20 22 24 rings", "6 25 26 29 30 31 32 rings", "6 4 5 10 11 12 13 rings", "6 7 8 21 25 26 27 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 3 } } }