PC-Compounds ::= { { id { id cid 6889118 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 27, 27, 28, 29 }, aid2 { 19, 25, 26, 7, 10, 13, 5, 16, 26, 44, 17, 28, 8, 11, 9, 12, 10, 16, 30, 14, 31, 15, 32, 20, 33, 34, 15, 35, 36, 37, 18, 19, 21, 23, 22, 29, 24, 38, 24, 39, 27, 40, 41, 26, 42, 43, 28, 45, 46, 47 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, triple, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 16, rtop 9, rbottom 37, parity same, type planar } }, 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 }, conformers { { x { { -35503, 10, -4 }, { -11907, 10, -4 }, { 51002, 10, -4 }, { 11257, 10, -4 }, { -655, 10, -4 }, { -5094, 10, -3 }, { 56487, 10, -4 }, { 46136, 10, -4 }, { 34437, 10, -4 }, { 37578, 10, -4 }, { 69685, 10, -4 }, { 49077, 10, -4 }, { 58233, 10, -4 }, { 72364, 10, -4 }, { 62234, 10, -4 }, { 2101, 10, -3 }, { -55458, 10, -4 }, { -67991, 10, -4 }, { -47713, 10, -4 }, { 63499, 10, -4 }, { -72392, 10, -4 }, { -52088, 10, -4 }, { -7579, 10, -3 }, { -64441, 10, -4 }, { -24211, 10, -4 }, { -11797, 10, -4 }, { -71159, 10, -4 }, { -58774, 10, -4 }, { 67821, 10, -4 }, { 31545, 10, -4 }, { 77655, 10, -4 }, { 41306, 10, -4 }, { 6624, 10, -3 }, { 51323, 10, -4 }, { 82515, 10, -4 }, { 64561, 10, -4 }, { 19665, 10, -4 }, { -82049, 10, -4 }, { -45986, 10, -4 }, { -8552, 10, -3 }, { -67887, 10, -4 }, { -25754, 10, -4 }, { -22566, 10, -4 }, { -103, 10, -3 }, { -77058, 10, -4 }, { -54637, 10, -4 }, { 71655, 10, -4 } }, y { { -976, 10, -4 }, { -13391, 10, -4 }, { -10488, 10, -4 }, { 641, 10, -4 }, { 6711, 10, -4 }, { -14783, 10, -4 }, { 205, 10, -3 }, { 11284, 10, -4 }, { 3788, 10, -4 }, { -95, 10, -2 }, { 5883, 10, -4 }, { 25023, 10, -4 }, { -22991, 10, -4 }, { 19564, 10, -4 }, { 29004, 10, -4 }, { 8843, 10, -4 }, { -3197, 10, -4 }, { 2176, 10, -4 }, { 3848, 10, -4 }, { -2722, 10, -3 }, { 14298, 10, -4 }, { 15899, 10, -4 }, { -4907, 10, -4 }, { 21133, 10, -4 }, { 7292, 10, -4 }, { -1118, 10, -4 }, { -16847, 10, -4 }, { -21311, 10, -4 }, { -3071, 10, -3 }, { -18363, 10, -4 }, { -1375, 10, -4 }, { 32518, 10, -4 }, { -21873, 10, -4 }, { -30521, 10, -4 }, { 2288, 10, -3 }, { 39588, 10, -4 }, { 1981, 10, -3 }, { 18481, 10, -4 }, { 21246, 10, -4 }, { -1155, 10, -4 }, { 30485, 10, -4 }, { 13295, 10, -4 }, { 13943, 10, -4 }, { 16855, 10, -4 }, { -22453, 10, -4 }, { -30582, 10, -4 }, { -338, 10, -2 } }, z { { -12267, 10, -4 }, { -8075, 10, -4 }, { 3906, 10, -4 }, { -3184, 10, -4 }, { -5216, 10, -4 }, { 5876, 10, -4 }, { 5409, 10, -4 }, { 3795, 10, -4 }, { 1306, 10, -4 }, { 1404, 10, -4 }, { 8046, 10, -4 }, { 4863, 10, -4 }, { 4796, 10, -4 }, { 9062, 10, -4 }, { 7498, 10, -4 }, { -1046, 10, -4 }, { 713, 10, -4 }, { 4327, 10, -4 }, { -8464, 10, -4 }, { -8212, 10, -4 }, { -1256, 10, -4 }, { -14016, 10, -4 }, { 13568, 10, -4 }, { -10409, 10, -4 }, { -963, 10, -3 }, { -7607, 10, -4 }, { 18905, 10, -4 }, { 14762, 10, -4 }, { -18855, 10, -4 }, { -79, 10, -4 }, { 925, 10, -3 }, { 3673, 10, -4 }, { 12175, 10, -4 }, { 876, 10, -3 }, { 11095, 10, -4 }, { 833, 10, -3 }, { -902, 10, -4 }, { 1496, 10, -4 }, { -21244, 10, -4 }, { 16658, 10, -4 }, { -14718, 10, -4 }, { -57, 10, -3 }, { -18183, 10, -4 }, { -4916, 10, -4 }, { 26061, 10, -4 }, { 18594, 10, -4 }, { -28297, 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 "00691E9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725594, 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 { 55961, 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 18411701015299473869", "11761917 87 18058182626275315854", "13008946 62 17832159577930110748", "13533116 47 17988917856664926482", "14344974 204 18115597088096076547", "14347424 109 18202279183135559746", "14933364 13 18335416867982990013", "15183329 4 15913324706319942537", "15348495 7 18334574685389595105", "15352257 5 18040999514322071651", "15419008 91 18041543798131568093", "15510794 2 18334573533969062127", "1577012 14 17203324528758429741", "17093844 174 17822285791708065077", "17780758 139 17967248711896789205", "21130935 74 18333731312499870595", "21136928 126 15314353231708923136", "21814621 53 18408600349179944233", "2303208 19 18259985959317247022", "23081809 10 17274812575704585164", "2747138 104 17967537865378369165", "335507 130 18188211017140249102", "3383291 50 17023190483041081003", "397830 11 18335421296262759095", "4073 2 18188205511446025090", "4938544 92 17095792232503501341", "504843 32 17417524834816294127", "5104073 3 18260258625326674217", "54076057 127 18343305894847076130", "68570916 9 17750237074328386109", "9831232 110 17968378944724442454", "9953998 17 18113899369444044761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56514, 10, -2 }, { 2931, 10, -2 }, { 299, 10, -2 }, { 142, 10, -2 }, { 1086, 10, -2 }, { 7, 10, -1 }, { -4, 10, -2 }, { 164, 10, -2 }, { 641, 10, -2 }, { -548, 10, -2 }, { -17, 10, -2 }, { 128, 10, -2 }, { 55, 10, -2 }, { 588, 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 { 1242098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 150, 215, 189, 116, 158, 16, 56, 145, 63, 76, 178, 121, 48, 68, 104, 250, 154, 78, 98, 192, 67, 210, 52, 131, 221, 253, 225, 240, 102, 183, 224, 256, 247, 132, 105, 118, 259, 75, 245, 179, 176, 8, 136, 59, 26, 241, 111, 205, 115, 124, 65, 255, 139, 171, 88, 95, 155, 74, 2, 3, 137, 200, 72, 66, 204, 147, 228, 177, 32, 226, 41, 152, 167, 35, 156, 194, 251, 141, 143, 249, 203, 39, 40, 84, 50, 117, 237, 134, 198, 107, 213, 146, 218, 214, 236, 208, 173, 187, 159, 122, 144, 174, 186, 11, 58, 219, 254, 14, 108, 191, 36, 4, 222, 44, 164, 18, 61, 239, 49, 220, 243, 46, 153, 62, 196, 70, 169, 80, 211, 96, 209, 188, 53, 6, 138, 193, 7, 206, 71, 10, 170, 172, 85, 242, 217, 27, 110, 47, 90, 9, 197, 13, 87, 130, 54, 81, 212, 248, 223, 112, 252, 31, 166, 101, 231, 184, 15, 135, 77, 30, 185, 24, 114, 199, 230, 168, 180, 123, 69, 161, 142, 113, 91, 120, 25, 165, 201, 119, 129, 17, 42, 232, 157, 227, 106, 127, 38, 97, 133, 86, 151, 216, 140, 128, 175, 45, 60, 233, 34, 207, 79, 37, 163, 125, 73, 244, 92, 181, 234, 235, 126, 19, 149, 28, 258, 83, 238, 43, 160, 21, 246, 5, 257, 64, 229, 51, 202, 82, 89, 33, 148, 100, 12, 162, 20, 190, 22, 55, 93, 29, 195, 94, 182, 57, 99, 109, 23, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 -0.3", "11 -0.15", "12 -0.15", "13 0.46", "14 -0.15", "15 -0.15", "16 0.48", "17 0.31", "19 0.08", "2 -0.57", "20 -0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.34", "26 0.57", "27 -0.15", "28 0.16", "29 -0.18", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.06", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "41 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.18", "5 -0.37", "6 -0.62", "7 -0.15", "9 -0.09" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 17 18 19 21 22 24 rings", "6 6 17 18 23 27 28 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }