PC-Compounds ::= { { id { id cid 54737157 }, 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 }, element { br, br, s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 15, 15, 15, 16, 16, 17, 17, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 20, 22, 11, 14, 14, 15, 13, 33, 18, 19, 12, 18, 25, 12, 14, 17, 19, 29, 12, 13, 16, 19, 26, 27, 18, 28, 20, 21, 23, 22, 30, 24, 24, 31, 32 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 18035, 10, -4 }, { 44811, 10, -4 }, { -25861, 10, -4 }, { -7651, 10, -4 }, { -43069, 10, -4 }, { -3033, 10, -3 }, { 1965, 10, -3 }, { -21892, 10, -4 }, { -1396, 10, -3 }, { 17485, 10, -4 }, { -28441, 10, -4 }, { -21335, 10, -4 }, { -36459, 10, -4 }, { -15591, 10, -4 }, { 7609, 10, -4 }, { -37064, 10, -4 }, { 24415, 10, -4 }, { -29517, 10, -4 }, { 15567, 10, -4 }, { 25612, 10, -4 }, { 3014, 10, -3 }, { 37058, 10, -4 }, { 32533, 10, -4 }, { 38255, 10, -4 }, { -1656, 10, -3 }, { 5096, 10, -4 }, { 13639, 10, -4 }, { -43008, 10, -4 }, { 1351, 10, -3 }, { 29603, 10, -4 }, { 33572, 10, -4 }, { 43614, 10, -4 }, { -48087, 10, -4 } }, y { { 15097, 10, -4 }, { 8014, 10, -4 }, { -19052, 10, -4 }, { -37073, 10, -4 }, { 3645, 10, -4 }, { 32783, 10, -4 }, { -26859, 10, -4 }, { 113, 10, -2 }, { -11589, 10, -4 }, { -10436, 10, -4 }, { -3088, 10, -4 }, { -102, 10, -3 }, { 6871, 10, -4 }, { -21722, 10, -4 }, { -3216, 10, -3 }, { 18854, 10, -4 }, { 613, 10, -4 }, { 21674, 10, -4 }, { -22939, 10, -4 }, { 12668, 10, -4 }, { -772, 10, -4 }, { 9898, 10, -4 }, { 23339, 10, -4 }, { 21953, 10, -4 }, { 12546, 10, -4 }, { -27569, 10, -4 }, { -41066, 10, -4 }, { 2697, 10, -3 }, { -8762, 10, -4 }, { -9772, 10, -4 }, { 32809, 10, -4 }, { 30362, 10, -4 }, { 11474, 10, -4 } }, z { { -28595, 10, -4 }, { 31067, 10, -4 }, { 11836, 10, -4 }, { -4529, 10, -4 }, { 24045, 10, -4 }, { -11511, 10, -4 }, { 671, 10, -3 }, { -11516, 10, -4 }, { -9967, 10, -4 }, { -9948, 10, -4 }, { 6418, 10, -4 }, { -5223, 10, -4 }, { 1246, 10, -3 }, { -1723, 10, -4 }, { -13181, 10, -4 }, { 6437, 10, -4 }, { -4445, 10, -4 }, { -6296, 10, -4 }, { -4193, 10, -4 }, { -11359, 10, -4 }, { 8199, 10, -4 }, { 1393, 10, -3 }, { -5629, 10, -4 }, { 7015, 10, -4 }, { -2006, 10, -3 }, { -22785, 10, -4 }, { -15198, 10, -4 }, { 10497, 10, -4 }, { -19162, 10, -4 }, { 14135, 10, -4 }, { -10863, 10, -4 }, { 1134, 10, -3 }, { 26908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343390500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533958, 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 { 55903, 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 { "10165383 225 17982207562163402423", "10670039 82 18195820780524923132", "1100329 8 13939059842674404407", "11370993 70 18339908338585669940", "11582403 64 16485823957437024250", "11595378 159 17906155610455103898", "11725454 13 16772938363609228602", "12156800 1 12408355754567703994", "12422481 6 18120064266573973466", "12633257 1 17676200273561004442", "12788726 201 17473280141119929318", "128993 33 18270415960914680503", "13009979 54 17612289146490339338", "13103583 49 17386549290164407216", "13583140 156 16950830514077197500", "13965767 371 18263912277012344544", "14178342 30 18261388974919998254", "14932701 244 16484695918235418069", "150020 26 18192162498785535330", "151778 21 18267885924608980825", "15274700 34 17894348904794753725", "20567600 299 17550943694197697813", "20600515 1 17192329635772061671", "21427221 339 18188751956019411162", "22149856 69 18340221709239481537", "22749437 52 18410005524834357293", "23559900 14 17899156939850582511", "238918 7 17247490618077496989", "2838139 119 15481809342855844544", "3797600 57 17028000944574069692", "469060 322 17834402593517472739", "484985 159 14638202255610809184", "49207404 50 18263383420656973003", "5252454 2 18272385186276950512", "7097593 13 17821999913630052146", "7808743 9 18125453157223147972", "9981440 41 18268686403570935883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48094, 10, -2 }, { 847, 10, -2 }, { 41, 10, -1 }, { 244, 10, -2 }, { 183, 10, -2 }, { 232, 10, -2 }, { -55, 10, -2 }, { -598, 10, -2 }, { -58, 10, -1 }, { -2, 10, 0 }, { 148, 10, -2 }, { 204, 10, -2 }, { -1, 10, 0 }, { 9, 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 { 986386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 284, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 294, 194, 149, 15, 211, 169, 26, 38, 183, 37, 296, 305, 69, 210, 186, 236, 41, 119, 282, 293, 81, 218, 139, 131, 8, 224, 7, 233, 51, 250, 257, 39, 102, 259, 132, 284, 278, 76, 83, 91, 117, 30, 172, 36, 85, 157, 104, 188, 311, 23, 158, 187, 112, 268, 152, 42, 100, 66, 249, 302, 122, 225, 235, 178, 79, 256, 67, 113, 1, 134, 133, 182, 168, 31, 32, 159, 174, 70, 181, 265, 20, 290, 45, 155, 205, 231, 12, 208, 245, 192, 123, 251, 126, 108, 86, 254, 267, 93, 105, 82, 197, 46, 29, 255, 173, 191, 17, 252, 260, 266, 24, 52, 280, 106, 204, 94, 299, 200, 258, 55, 283, 176, 4, 16, 185, 274, 226, 109, 97, 237, 264, 309, 195, 198, 196, 64, 59, 154, 263, 62, 121, 273, 3, 118, 145, 156, 306, 71, 219, 78, 279, 89, 240, 120, 9, 87, 63, 230, 21, 179, 40, 13, 297, 19, 248, 88, 6, 193, 96, 269, 207, 137, 28, 111, 220, 189, 135, 146, 99, 103, 127, 270, 43, 5, 144, 49, 272, 166, 312, 73, 238, 163, 68, 215, 242, 147, 275, 281, 167, 25, 44, 35, 138, 301, 261, 223, 18, 130, 140, 271, 56, 84, 54, 295, 125, 241, 150, 47, 128, 304, 74, 239, 80, 72, 95, 184, 101, 308, 143, 214, 114, 243, 229, 289, 161, 310, 298, 276, 10, 222, 142, 148, 286, 216, 287, 124, 202, 288, 61, 53, 11, 246, 262, 212, 285, 244, 14, 165, 110, 170, 22, 234, 213, 217, 221, 228, 27, 48, 57, 190, 209, 160, 98, 65, 60, 136, 77, 227, 151, 292, 129, 164, 34, 33, 141, 300, 199, 201, 175, 107, 116, 92, 277, 180, 115, 75, 90, 50, 247, 253, 203, 291, 162, 307, 58, 303, 171, 153, 177, 232, 206 } } } } }, 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 -0.11", "10 -0.55", "11 -0.01", "12 0.29", "13 0.12", "14 0.43", "15 0.29", "16 -0.14", "17 0.12", "18 0.62", "19 0.57", "2 -0.11", "20 0.11", "21 -0.15", "22 0.11", "23 -0.15", "24 -0.15", "25 0.37", "28 0.15", "29 0.37", "3 -0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.29", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.57" } }, { 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 { 5, 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 hydrophobe", "1 10 donor", "1 2 hydrophobe", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 3 9 11 12 14 rings", "6 17 20 21 22 23 24 rings", "6 8 11 12 13 16 18 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 27 } } }