PC-Compounds ::= { { id { id cid 1426215 }, 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 }, element { s, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 11, 12, 13, 20, 9, 11, 13, 12, 14, 32, 11, 16, 20, 26, 37, 10, 12, 20, 18, 19, 21, 17, 19, 23, 18, 24, 22, 25, 33, 34, 22, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 236, 10, -2 }, { -1234, 10, -3 }, { -25019, 10, -4 }, { 15096, 10, -4 }, { -1795, 10, -4 }, { -15524, 10, -4 }, { 10572, 10, -4 }, { 30925, 10, -4 }, { 622, 10, -4 }, { 13499, 10, -4 }, { 9732, 10, -4 }, { -9712, 10, -4 }, { -14036, 10, -4 }, { -25786, 10, -4 }, { -40405, 10, -4 }, { -129, 10, -3 }, { -4585, 10, -3 }, { -13138, 10, -4 }, { -30297, 10, -4 }, { 19784, 10, -4 }, { -31078, 10, -4 }, { -41188, 10, -4 }, { -45241, 10, -4 }, { -2, 10, -2 }, { -56679, 10, -4 }, { 39389, 10, -4 }, { 36796, 10, -4 }, { 50073, 10, -4 }, { 45135, 10, -4 }, { 58411, 10, -4 }, { 55941, 10, -4 }, { -12126, 10, -4 }, { -22314, 10, -4 }, { -2601, 10, -3 }, { -27994, 10, -4 }, { -45326, 10, -4 }, { 33442, 10, -4 }, { -39948, 10, -4 }, { -55893, 10, -4 }, { -43592, 10, -4 }, { 6586, 10, -4 }, { 373, 10, -3 }, { -9872, 10, -4 }, { -65527, 10, -4 }, { -59826, 10, -4 }, { -53222, 10, -4 }, { 28646, 10, -4 }, { 52084, 10, -4 }, { 43224, 10, -4 }, { 66827, 10, -4 }, { 62435, 10, -4 } }, y { { -23066, 10, -4 }, { -3067, 10, -4 }, { -28991, 10, -4 }, { 10534, 10, -4 }, { -26935, 10, -4 }, { 2565, 10, -4 }, { -46165, 10, -4 }, { 5064, 10, -4 }, { -13602, 10, -4 }, { -10015, 10, -4 }, { -33783, 10, -4 }, { -4206, 10, -4 }, { -33527, 10, -4 }, { 12314, 10, -4 }, { 27575, 10, -4 }, { -53131, 10, -4 }, { 31371, 10, -4 }, { -47828, 10, -4 }, { 17974, 10, -4 }, { 2913, 10, -4 }, { 15968, 10, -4 }, { 25568, 10, -4 }, { 33651, 10, -4 }, { -67525, 10, -4 }, { 41628, 10, -4 }, { 16414, 10, -4 }, { 2701, 10, -3 }, { 16661, 10, -4 }, { 38189, 10, -4 }, { 27839, 10, -4 }, { 38603, 10, -4 }, { 372, 10, -4 }, { -53602, 10, -4 }, { 1497, 10, -3 }, { 11935, 10, -4 }, { 28419, 10, -4 }, { -2298, 10, -4 }, { 29593, 10, -4 }, { 31589, 10, -4 }, { 44475, 10, -4 }, { -72887, 10, -4 }, { -68266, 10, -4 }, { -72656, 10, -4 }, { 38311, 10, -4 }, { 4345, 10, -3 }, { 51193, 10, -4 }, { 27423, 10, -4 }, { 833, 10, -3 }, { 46578, 10, -4 }, { 28164, 10, -4 }, { 47306, 10, -4 } }, z { { -1479, 10, -4 }, { 21348, 10, -4 }, { 5035, 10, -4 }, { 14817, 10, -4 }, { 1759, 10, -4 }, { -1296, 10, -4 }, { -5607, 10, -4 }, { -174, 10, -3 }, { 5012, 10, -4 }, { 3815, 10, -4 }, { -2068, 10, -4 }, { 9362, 10, -4 }, { 1992, 10, -4 }, { -82, 10, -3 }, { -1215, 10, -3 }, { -5508, 10, -4 }, { 119, 10, -4 }, { -206, 10, -3 }, { -12624, 10, -4 }, { 6315, 10, -4 }, { 1144, 10, -3 }, { 11913, 10, -4 }, { -24908, 10, -4 }, { -9625, 10, -4 }, { 876, 10, -4 }, { -2037, 10, -4 }, { 6489, 10, -4 }, { -10841, 10, -4 }, { 6203, 10, -4 }, { -11126, 10, -4 }, { -2604, 10, -4 }, { -10642, 10, -4 }, { -2092, 10, -4 }, { -22152, 10, -4 }, { 20973, 10, -4 }, { 21551, 10, -4 }, { -8307, 10, -4 }, { -336, 10, -2 }, { -26367, 10, -4 }, { -24894, 10, -4 }, { -2906, 10, -4 }, { -1982, 10, -3 }, { -9394, 10, -4 }, { -4652, 10, -4 }, { 11211, 10, -4 }, { -3177, 10, -4 }, { 13564, 10, -4 }, { -17517, 10, -4 }, { 12833, 10, -4 }, { -17984, 10, -4 }, { -2828, 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 "0015C32700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035281, 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 { 45757, 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 { "102385 1 18410008849393057530", "105312 117 18410296956025769236", "10937287 8 18410852157361978572", "11045515 52 17472978879376396866", "11059845 2 18122875812327372816", "11386260 185 17255943591106566237", "11763715 3 17397843748419246052", "12107183 9 18334842919599278824", "12788726 201 17973992148762117426", "13590594 115 16826445709842868097", "13911987 19 17905915590482596806", "13944108 23 17902518078020059348", "14068700 686 18335706027441819385", "14114211 80 18410865364387193348", "14294032 229 18265345086407713065", "14394314 77 17040928031668430057", "14675019 173 17327748803864724603", "14856354 85 14041846111249137350", "15198563 99 17835803371330532007", "15419008 42 18059029358430509252", "15439362 3 18266742372550328740", "15530120 55 17691641703953082373", "15878777 1 10708244837908830610", "15961568 22 16754089667682373960", "16087824 20 18122909996062264691", "16988056 13 17543055789148296948", "16992828 155 17895191177034531916", "1813 80 16907212574634837895", "19319366 153 18201152140224669145", "20238998 120 17331395883854234239", "21365058 113 17403744341957129855", "21641784 216 17257388856175117484", "21857420 4 16966314601582298356", "23559900 14 17832424194879907441", "23929065 36 17836908359622229184", "24771750 20 18264503796909040062", "25019877 29 17126803038309730287", "255183 313 17980790403708671179", "283562 15 17975692002576565178", "376196 1 18187645747957404473", "4394409 98 18193014638320982886", "46194498 28 17829327991399988549", "59025328 239 16828353431357472503", "6608658 132 17396437464479089580", "6677587 24 17176811906452667389", "6700243 42 17333976365083972724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60428, 10, -2 }, { 1108, 10, -2 }, { 97, 10, -1 }, { 141, 10, -2 }, { 74, 10, -2 }, { 1554, 10, -2 }, { -24, 10, -2 }, { -2495, 10, -2 }, { -303, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 121, 10, -2 }, { -96, 10, -2 }, { 93, 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 { 131565, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3315, 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 "2012.02.08" }, value ivec { 1, 43, 49, 24, 12, 39, 21, 42, 37, 6, 47, 13, 46, 25, 41, 5, 15, 48, 33, 11, 26, 10, 45, 38, 22, 44, 40, 30, 23, 14, 32, 27, 16, 4, 9, 28, 31, 18, 17, 29, 3, 34, 20, 2, 19, 8, 7, 35, 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 { "42", "1 -0.24", "10 0.12", "11 0.65", "12 0.62", "13 0.62", "14 0.12", "15 -0.14", "16 0.03", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 -0.15", "23 0.14", "24 0.14", "25 0.14", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "6 -0.55", "7 -0.62", "8 -0.55", "9 0.12" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "5 1 5 9 10 11 rings", "6 14 15 17 19 21 22 rings", "6 26 27 28 29 30 31 rings", "6 5 7 11 13 16 18 rings" } } }, count { heavy-atom 31, 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 4 } } }