PC-Compounds ::= { { id { id cid 67878565 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 23, 23, 23 }, aid2 { 7, 9, 10, 11, 21, 22, 23, 22, 8, 9, 8, 12, 13, 10, 24, 25, 15, 16, 19, 26, 20, 27, 17, 18, 21, 17, 28, 18, 29, 30, 31, 20, 32, 33, 22, 34, 35, 36 }, order { single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 35158, 10, -4 }, { 5899, 10, -4 }, { -54563, 10, -4 }, { -62792, 10, -4 }, { -62683, 10, -4 }, { 36565, 10, -4 }, { 50336, 10, -4 }, { 49138, 10, -4 }, { 28483, 10, -4 }, { 14275, 10, -4 }, { -7581, 10, -4 }, { 62431, 10, -4 }, { 60462, 10, -4 }, { -35063, 10, -4 }, { -16422, 10, -4 }, { -1248, 10, -3 }, { -30163, 10, -4 }, { -26221, 10, -4 }, { 73484, 10, -4 }, { 72534, 10, -4 }, { -4939, 10, -3 }, { -59208, 10, -4 }, { -72199, 10, -4 }, { 12156, 10, -4 }, { 12756, 10, -4 }, { 63246, 10, -4 }, { 59832, 10, -4 }, { -12657, 10, -4 }, { -6231, 10, -4 }, { -36751, 10, -4 }, { -29839, 10, -4 }, { 82942, 10, -4 }, { 81237, 10, -4 }, { -81531, 10, -4 }, { -67972, 10, -4 }, { -74309, 10, -4 } }, y { { -8409, 10, -4 }, { -2052, 10, -4 }, { 17425, 10, -4 }, { -11108, 10, -4 }, { -1551, 10, -4 }, { 9929, 10, -4 }, { -6161, 10, -4 }, { 4125, 10, -4 }, { 4146, 10, -4 }, { 7812, 10, -4 }, { 256, 10, -4 }, { -13009, 10, -4 }, { 7665, 10, -4 }, { 4956, 10, -4 }, { -8934, 10, -4 }, { 11795, 10, -4 }, { -6583, 10, -4 }, { 14146, 10, -4 }, { -9309, 10, -4 }, { 891, 10, -4 }, { 7398, 10, -4 }, { -2359, 10, -4 }, { -21067, 10, -4 }, { 8692, 10, -4 }, { 17531, 10, -4 }, { -20983, 10, -4 }, { 15617, 10, -4 }, { -17939, 10, -4 }, { 19354, 10, -4 }, { -13953, 10, -4 }, { 23191, 10, -4 }, { -14482, 10, -4 }, { 3631, 10, -4 }, { -16361, 10, -4 }, { -27184, 10, -4 }, { -27507, 10, -4 } }, z { { 13213, 10, -4 }, { -436, 10, -4 }, { 6499, 10, -4 }, { 5015, 10, -4 }, { -16184, 10, -4 }, { -4869, 10, -4 }, { 5346, 10, -4 }, { -4047, 10, -4 }, { 3707, 10, -4 }, { 5564, 10, -4 }, { 21, 10, -4 }, { 7341, 10, -4 }, { -11699, 10, -4 }, { 947, 10, -4 }, { -5633, 10, -4 }, { 6136, 10, -4 }, { -517, 10, -3 }, { 6599, 10, -4 }, { -36, 10, -3 }, { -9764, 10, -4 }, { 1443, 10, -4 }, { -457, 10, -3 }, { 903, 10, -4 }, { 16301, 10, -4 }, { 685, 10, -4 }, { 14664, 10, -4 }, { -19073, 10, -4 }, { -10409, 10, -4 }, { 10762, 10, -4 }, { -9669, 10, -4 }, { 1142, 10, -3 }, { 1028, 10, -4 }, { -15664, 10, -4 }, { -2338, 10, -4 }, { -7127, 10, -4 }, { 9481, 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 "040BBEA500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610795, 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 { 35595, 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 { "10299344 5 18334577936241910322", "10595046 47 18187365402805070640", "11315181 36 18261114080518714553", "11524674 6 16343702149250344383", "11646440 116 16415482661862586418", "11963148 33 18271799138059198479", "12091667 2 17704070686281693189", "12166972 35 18408324414468854685", "12236239 1 18334577927831388696", "125118 31 10807940370683024570", "12516196 113 18260265257157306900", "13073987 5 16199880453501178482", "13288520 33 18343020000211965289", "13533116 47 18041555846078569082", "13668630 136 18408886222334969438", "13685833 64 15913329087634749816", "13862211 1 18059849593550486477", "14251764 18 18342457045694408468", "14251764 46 18272932721555803726", "14729087 3 10953453042416705087", "14933364 13 17095522881206389508", "15183329 4 18335419050015916628", "15348495 7 14907885128589480934", "15419008 47 16128370446134175400", "15461852 350 12829494774895290491", "1577012 14 18335423430703515976", "15849732 13 17385725811272845407", "17093844 174 8502653697705268413", "18927931 339 18060134363125855087", "21150785 3 17603585248655442687", "21267235 1 18343586274253594585", "21315759 40 18260551125468453198", "221357 26 17313101939436118460", "22956985 138 17556031195431476606", "2297311 6 17775288248423933377", "23035841 295 18273215300386627587", "23081809 10 18335422335470946904", "23522609 53 18191896490034108316", "23559900 14 18128808814723139840", "246663 6 17775289378084481159", "29717793 49 18411986837120542468", "300161 21 10737282446140614241", "3004659 81 18344146999519854336", "3383291 50 17917990611688242479", "34797466 226 17346603002367780584", "3545911 37 17775284950083923366", "4073 2 17313675948866815690", "4340502 62 14333411151312110404", "59755656 215 17632860802486490022", "59755656 520 18040150738632357715", "636775 8 18337117864433026551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 2298, 10, -2 }, { 148, 10, -2 }, { 106, 10, -2 }, { 101, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { 673, 10, -2 }, { 396, 10, -2 }, { -155, 10, -2 }, { -23, 10, -2 }, { 38, 10, -2 }, { -1, 10, -2 }, { -133, 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 { 964129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 190, 88, 181, 168, 102, 21, 191, 162, 184, 125, 202, 197, 141, 60, 44, 120, 194, 183, 3, 117, 77, 121, 90, 170, 66, 175, 61, 137, 132, 253, 74, 119, 36, 188, 108, 20, 122, 161, 82, 45, 28, 123, 127, 245, 33, 152, 199, 136, 118, 154, 101, 214, 192, 1, 50, 205, 95, 26, 73, 255, 103, 241, 58, 22, 40, 69, 182, 187, 140, 146, 99, 111, 8, 216, 221, 34, 46, 173, 49, 159, 51, 207, 134, 71, 185, 59, 171, 230, 76, 206, 219, 238, 98, 65, 133, 178, 195, 220, 153, 32, 217, 38, 225, 250, 92, 179, 211, 106, 227, 87, 167, 233, 131, 208, 130, 129, 80, 85, 56, 222, 109, 249, 226, 30, 104, 29, 41, 158, 196, 229, 198, 55, 97, 164, 218, 4, 135, 231, 9, 139, 147, 223, 200, 27, 212, 144, 176, 19, 25, 53, 35, 172, 7, 52, 247, 57, 100, 186, 10, 114, 113, 151, 235, 213, 112, 252, 115, 193, 13, 105, 165, 107, 63, 209, 116, 163, 215, 237, 93, 203, 37, 150, 86, 224, 48, 5, 243, 42, 149, 24, 15, 148, 62, 234, 155, 244, 6, 75, 84, 254, 81, 78, 174, 17, 110, 160, 180, 256, 16, 54, 240, 169, 31, 18, 83, 251, 189, 68, 70, 11, 232, 128, 246, 236, 64, 142, 210, 89, 91, 96, 124, 79, 248, 72, 143, 156, 67, 157, 242, 177, 43, 12, 145, 228, 166, 39, 23, 201, 204, 138, 47, 126, 239, 14, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.46", "11 0.08", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.48", "22 0.72", "23 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.43", "5 -0.57", "6 -0.57", "7 0.04", "8 0.23", "9 0.2" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 7 8 9 rings", "6 11 14 15 16 17 18 rings", "6 7 8 12 13 19 20 rings" } } }, count { heavy-atom 23, 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 1 } } }