PC-Compounds ::= { { id { id cid 53299590 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 11, 8, 11, 33, 16, 17, 17, 44, 45, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 12, 13, 11, 15, 17, 18, 34, 19, 35, 15, 16, 20, 36, 21, 22, 37, 22, 38, 23, 39, 24, 40, 41, 24, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 12225, 10, -4 }, { 22, 10, -3 }, { 24776, 10, -4 }, { 2571, 10, -4 }, { -29107, 10, -4 }, { -21862, 10, -4 }, { -41113, 10, -4 }, { -9749, 10, -4 }, { -48148, 10, -4 }, { 20071, 10, -4 }, { 10684, 10, -4 }, { -58538, 10, -4 }, { -44267, 10, -4 }, { 42671, 10, -4 }, { 33505, 10, -4 }, { 37808, 10, -4 }, { 16256, 10, -4 }, { -65049, 10, -4 }, { -50776, 10, -4 }, { 56339, 10, -4 }, { 46918, 10, -4 }, { -61168, 10, -4 }, { 65227, 10, -4 }, { 60506, 10, -4 }, { -3244, 10, -3 }, { -22241, 10, -4 }, { -18667, 10, -4 }, { -28816, 10, -4 }, { -48202, 10, -4 }, { -37866, 10, -4 }, { -5189, 10, -4 }, { -12762, 10, -4 }, { -451, 10, -4 }, { -61639, 10, -4 }, { -36169, 10, -4 }, { 36928, 10, -4 }, { -73136, 10, -4 }, { -4775, 10, -3 }, { 6014, 10, -3 }, { 43472, 10, -4 }, { -66234, 10, -4 }, { 7578, 10, -3 }, { 67371, 10, -4 }, { 68, 10, -4 }, { -2908, 10, -4 } }, y { { -28529, 10, -4 }, { -19471, 10, -4 }, { 15295, 10, -4 }, { 7564, 10, -4 }, { -1415, 10, -3 }, { -27053, 10, -4 }, { -11538, 10, -4 }, { -29908, 10, -4 }, { 1303, 10, -4 }, { -8356, 10, -4 }, { -1947, 10, -3 }, { 1209, 10, -4 }, { 13283, 10, -4 }, { -302, 10, -4 }, { -10886, 10, -4 }, { 1281, 10, -3 }, { 48, 10, -2 }, { 13094, 10, -4 }, { 25168, 10, -4 }, { -2531, 10, -4 }, { 2332, 10, -3 }, { 25073, 10, -4 }, { 8166, 10, -4 }, { 21107, 10, -4 }, { -14878, 10, -4 }, { -5628, 10, -4 }, { -2635, 10, -3 }, { -35503, 10, -4 }, { -19895, 10, -4 }, { -11112, 10, -4 }, { -39415, 10, -4 }, { -30741, 10, -4 }, { -11807, 10, -4 }, { -8059, 10, -4 }, { 13487, 10, -4 }, { -21125, 10, -4 }, { 13022, 10, -4 }, { 34498, 10, -4 }, { -12621, 10, -4 }, { 33551, 10, -4 }, { 34328, 10, -4 }, { 6406, 10, -4 }, { 29513, 10, -4 }, { 17313, 10, -4 }, { 71, 10, -3 } }, z { { -10655, 10, -4 }, { 6995, 10, -4 }, { -2812, 10, -4 }, { -578, 10, -3 }, { 2907, 10, -4 }, { -1043, 10, -4 }, { -6225, 10, -4 }, { 7774, 10, -4 }, { -2648, 10, -4 }, { -1639, 10, -4 }, { -2288, 10, -4 }, { 6658, 10, -4 }, { -8646, 10, -4 }, { 1342, 10, -4 }, { 731, 10, -4 }, { -511, 10, -4 }, { -3327, 10, -4 }, { 9965, 10, -4 }, { -5339, 10, -4 }, { 3725, 10, -4 }, { 98, 10, -4 }, { 3966, 10, -4 }, { 4283, 10, -4 }, { 2467, 10, -4 }, { 13338, 10, -4 }, { 2397, 10, -4 }, { -11515, 10, -4 }, { -355, 10, -4 }, { -5625, 10, -4 }, { -16701, 10, -4 }, { 4812, 10, -4 }, { 18269, 10, -4 }, { 13632, 10, -4 }, { 11412, 10, -4 }, { -15891, 10, -4 }, { 2131, 10, -4 }, { 17214, 10, -4 }, { -10004, 10, -4 }, { 5161, 10, -4 }, { -1292, 10, -4 }, { 6543, 10, -4 }, { 6126, 10, -4 }, { 2886, 10, -4 }, { -6917, 10, -4 }, { -10832, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D498600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68175, 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 { 35553, 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 { "10 15 18186525414671010161", "100830 2 17126787336194146705", "10906281 52 17895483643533184438", "11720765 8 17625553284615068151", "12107183 9 18261661598470649290", "12633257 1 15430333433742088955", "12788726 201 17059779880545139609", "12857493 111 18057329375819340726", "12895837 130 18272370927439176157", "13167372 99 18410571795224545562", "13177829 73 18408882953468951883", "13402501 40 18408040702130265077", "13782708 43 11530474536949629088", "13785724 45 17977377232165280674", "14251764 30 8718830881295445208", "14294032 229 17988082313796689567", "14347329 18 18339916103817658187", "14394314 77 18341900633141245929", "14765038 42 18200607916887756457", "14790565 3 18192713565054643324", "14950920 106 13767935611218118719", "15183329 4 18334849537083376818", "15519825 34 16371584720928184835", "15604295 49 18054504983915179616", "18608769 82 18339645650777191611", "20621476 66 18411140250867234224", "20715895 44 18412827975736113234", "21033648 29 18129932516234045850", "21279426 13 18412266112546827790", "21304253 335 18333735731920699078", "21401589 2 18259987080979126715", "21421861 104 17677314049508835690", "21774942 28 17417539003659980952", "23522609 53 17531820189931676372", "2748736 6 18411691072165489985", "2838139 119 18341326777215183550", "3459 39 18338497691132047393", "3680242 22 18261670359623132058", "4073 2 18114465668923045410", "5104073 3 18040712584457353226", "5283173 99 18339921618687716544", "5385378 56 18260829259198640882", "6328613 192 18115310115481163516", "636775 72 18124871511525520672", "7226269 152 18273496771406332313", "7808743 9 18410289233716411915", "7970288 3 9223223044940794985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 1817, 10, -2 }, { 342, 10, -2 }, { 86, 10, -2 }, { 476, 10, -2 }, { 103, 10, -2 }, { 1, 10, -2 }, { -1512, 10, -2 }, { 3, 10, 0 }, { 168, 10, -2 }, { -1, 10, -2 }, { 6, 10, -1 }, { 6, 10, -2 }, { 13, 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 { 1017872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 120, 5, 6, 41, 100, 39, 51, 79, 105, 42, 53, 123, 74, 70, 116, 25, 104, 11, 96, 15, 50, 111, 89, 94, 80, 115, 21, 35, 113, 75, 67, 108, 9, 110, 45, 54, 38, 58, 63, 64, 31, 24, 114, 17, 57, 65, 66, 60, 117, 43, 119, 46, 47, 22, 1, 102, 76, 26, 7, 49, 95, 118, 2, 82, 103, 32, 93, 68, 99, 121, 29, 97, 12, 69, 83, 81, 33, 48, 20, 13, 8, 27, 44, 88, 92, 19, 52, 16, 30, 61, 28, 90, 10, 4, 101, 73, 106, 98, 18, 109, 87, 55, 14, 77, 86, 112, 85, 23, 91, 40, 34, 78, 71, 37, 84, 124, 56, 122, 59, 107, 36, 62, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.09", "11 0.54", "12 -0.15", "13 -0.15", "15 -0.15", "16 0.31", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.62", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "7 0.14", "8 0.3", "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 { 7, 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 { "7", "1 1 acceptor", "1 2 donor", "1 4 donor", "3 3 4 17 cation", "6 14 16 20 21 23 24 rings", "6 3 10 14 15 16 17 rings", "6 9 12 13 18 19 22 rings" } } }, count { heavy-atom 24, 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 9 } } }