PC-Compounds ::= { { id { id cid 69955910 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 10, 14, 13, 17, 14, 22, 32, 9, 11, 12, 16, 19, 47, 19, 28, 21, 28, 10, 33, 34, 15, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 23, 25, 45, 20, 22, 19, 20, 21, 46, 24, 24, 26, 27, 48, 49, 50, 51, 29, 52, 30, 53, 54, 31, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 23, bottom 25, below 45, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 61961, 10, -4 }, { 17301, 10, -4 }, { 74745, 10, -4 }, { 14067, 10, -4 }, { 44482, 10, -4 }, { -28655, 10, -4 }, { -41725, 10, -4 }, { -31999, 10, -4 }, { 44425, 10, -4 }, { 49098, 10, -4 }, { 38156, 10, -4 }, { 58223, 10, -4 }, { 23011, 10, -4 }, { 65362, 10, -4 }, { 50342, 10, -4 }, { -39781, 10, -4 }, { 5113, 10, -4 }, { -18327, 10, -4 }, { -29631, 10, -4 }, { -5798, 10, -4 }, { -20061, 10, -4 }, { 3521, 10, -4 }, { -42265, 10, -4 }, { -8972, 10, -4 }, { -37326, 10, -4 }, { -31564, 10, -4 }, { -55258, 10, -4 }, { -42181, 10, -4 }, { -33855, 10, -4 }, { -57552, 10, -4 }, { -4685, 10, -3 }, { 21992, 10, -4 }, { 51037, 10, -4 }, { 34426, 10, -4 }, { 42044, 10, -4 }, { 41451, 10, -4 }, { 40998, 10, -4 }, { 58089, 10, -4 }, { 64132, 10, -4 }, { 19798, 10, -4 }, { 19417, 10, -4 }, { 53733, 10, -4 }, { 4078, 10, -3 }, { 5781, 10, -3 }, { -48752, 10, -4 }, { -4283, 10, -4 }, { -19464, 10, -4 }, { -10032, 10, -4 }, { -28473, 10, -4 }, { -35719, 10, -4 }, { -45866, 10, -4 }, { -2129, 10, -3 }, { -63679, 10, -4 }, { -51771, 10, -4 }, { -2552, 10, -3 }, { -67668, 10, -4 }, { -48634, 10, -4 }, { 30396, 10, -4 }, { 16084, 10, -4 }, { 25936, 10, -4 } }, y { { -24008, 10, -4 }, { 19066, 10, -4 }, { -22159, 10, -4 }, { 41203, 10, -4 }, { -5009, 10, -4 }, { -2569, 10, -4 }, { 11424, 10, -4 }, { 30661, 10, -4 }, { -7372, 10, -4 }, { -21689, 10, -4 }, { 7795, 10, -4 }, { -524, 10, -3 }, { 6469, 10, -4 }, { -18001, 10, -4 }, { -2507, 10, -3 }, { -11054, 10, -4 }, { 2196, 10, -3 }, { 16647, 10, -4 }, { 8841, 10, -4 }, { 13744, 10, -4 }, { 2779, 10, -3 }, { 33022, 10, -4 }, { -20409, 10, -4 }, { 35843, 10, -4 }, { -18392, 10, -4 }, { -24956, 10, -4 }, { -24484, 10, -4 }, { 22323, 10, -4 }, { -33576, 10, -4 }, { -33104, 10, -4 }, { -3765, 10, -3 }, { 37955, 10, -4 }, { -286, 10, -4 }, { -6349, 10, -4 }, { -28736, 10, -4 }, { 15837, 10, -4 }, { 11092, 10, -4 }, { -4666, 10, -4 }, { 3139, 10, -4 }, { -877, 10, -4 }, { 3164, 10, -4 }, { -35407, 10, -4 }, { -23869, 10, -4 }, { -18695, 10, -4 }, { -4908, 10, -4 }, { 5321, 10, -4 }, { -6656, 10, -4 }, { 44554, 10, -4 }, { -24835, 10, -4 }, { -11295, 10, -4 }, { -24734, 10, -4 }, { -22176, 10, -4 }, { -21026, 10, -4 }, { 24687, 10, -4 }, { -37156, 10, -4 }, { -36282, 10, -4 }, { -44371, 10, -4 }, { 44936, 10, -4 }, { 39013, 10, -4 }, { 27775, 10, -4 } }, z { { -5193, 10, -4 }, { 11492, 10, -4 }, { 13231, 10, -4 }, { -508, 10, -3 }, { 5148, 10, -4 }, { 13499, 10, -4 }, { -172, 10, -4 }, { -10945, 10, -4 }, { -9264, 10, -4 }, { -11269, 10, -4 }, { 8309, 10, -4 }, { 10121, 10, -4 }, { 8211, 10, -4 }, { 6457, 10, -4 }, { -26068, 10, -4 }, { 16275, 10, -4 }, { 5931, 10, -4 }, { 2905, 10, -4 }, { 515, 10, -3 }, { 8579, 10, -4 }, { -5466, 10, -4 }, { -2342, 10, -4 }, { 4638, 10, -4 }, { -7946, 10, -4 }, { 29442, 10, -4 }, { -3066, 10, -4 }, { 162, 10, -3 }, { -8002, 10, -4 }, { -13792, 10, -4 }, { -9104, 10, -4 }, { -1681, 10, -3 }, { -16485, 10, -4 }, { -1443, 10, -3 }, { -13604, 10, -4 }, { -6681, 10, -4 }, { 1597, 10, -4 }, { 18398, 10, -4 }, { 2107, 10, -3 }, { 6219, 10, -4 }, { 15695, 10, -4 }, { -1604, 10, -4 }, { -2735, 10, -3 }, { -31251, 10, -4 }, { -3093, 10, -3 }, { 17844, 10, -4 }, { 15254, 10, -4 }, { 14678, 10, -4 }, { -14397, 10, -4 }, { 2886, 10, -3 }, { 37634, 10, -4 }, { 32061, 10, -4 }, { -907, 10, -4 }, { 7555, 10, -4 }, { -12448, 10, -4 }, { -19765, 10, -4 }, { -11451, 10, -4 }, { -25152, 10, -4 }, { -16918, 10, -4 }, { -25638, 10, -4 }, { -15734, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B714600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166049, 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 { 55998, 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 { "10940486 97 18261393282767656013", "11069576 57 17831574645595063589", "11135609 99 17903066743603311882", "13561361 72 18201442441775995878", "1361 87 17700713765528827726", "13690498 29 18259706696428223685", "14114206 34 17313377916353530009", "14674994 50 18341613668763145113", "14950920 106 16988848314556016171", "15361156 5 18261403259812484848", "15448158 91 18340494473210561242", "15510800 12 18202000993392274926", "19303781 99 18261384607028397034", "21307412 95 18338509730068043325", "21458453 9 18059557110831163072", "23559900 14 18261386733301186512", "23569914 152 18119217681079762109", "2838139 119 12035727652231685722", "3383291 50 18342174407003126173", "4280585 95 18409159991749694468", "437795 96 18128818538698319142", "44062 13 18335139760945652505", "484985 159 18131073693339527977", "513202 73 18409166641008227003", "6636798 310 16987992929344610747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61514, 10, -2 }, { 1644, 10, -2 }, { 611, 10, -2 }, { 192, 10, -2 }, { 1966, 10, -2 }, { 229, 10, -2 }, { 21, 10, -2 }, { -2186, 10, -2 }, { 33, 10, -2 }, { -269, 10, -2 }, { -341, 10, -2 }, { -7, 10, -2 }, { -125, 10, -2 }, { -4, 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 { 1319566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 79, 56, 63, 36, 37, 47, 20, 15, 60, 69, 88, 86, 44, 43, 39, 87, 64, 89, 24, 70, 65, 61, 29, 3, 12, 9, 57, 83, 31, 59, 67, 49, 19, 54, 80, 25, 13, 22, 48, 74, 75, 71, 32, 41, 14, 2, 45, 84, 10, 28, 34, 46, 76, 11, 81, 78, 62, 90, 16, 8, 73, 51, 26, 4, 33, 50, 17, 6, 72, 27, 53, 66, 85, 30, 35, 68, 42, 82, 18, 58, 21, 7, 40, 38, 52, 55, 23, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "10 0.28", "11 0.27", "12 0.33", "13 0.28", "14 0.66", "16 0.51", "17 0.08", "19 0.41", "2 -0.36", "20 -0.15", "21 0.31", "22 0.08", "23 -0.14", "24 -0.15", "26 -0.15", "27 -0.15", "28 0.47", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.36", "46 0.15", "47 0.4", "48 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.87", "7 -0.62", "8 -0.62", "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 { 9, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 19 cation", "3 7 8 28 cation", "6 1 5 9 10 12 14 rings", "6 17 18 20 21 22 24 rings", "6 23 26 27 29 30 31 rings", "6 7 8 18 19 21 28 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }