PC-Compounds ::= { { id { id cid 24422418 }, 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 }, element { cl, s, s, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 29, 4, 5, 10, 18, 6, 7, 12, 22, 13, 13, 16, 36, 16, 17, 19, 38, 27, 15, 16, 30, 31, 17, 32, 33, 34, 35, 20, 21, 20, 23, 37, 24, 39, 25, 26, 24, 40, 41, 27, 42, 28, 43, 29, 29, 44 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 36524, 10, -4 }, { -3966, 10, -3 }, { 9125, 10, -4 }, { -4458, 10, -3 }, { -47683, 10, -4 }, { 19526, 10, -4 }, { -2287, 10, -4 }, { 5895, 10, -3 }, { 54032, 10, -4 }, { -34798, 10, -4 }, { -28141, 10, -4 }, { 378, 10, -3 }, { 50601, 10, -4 }, { -25548, 10, -4 }, { -25555, 10, -4 }, { -29659, 10, -4 }, { -22316, 10, -4 }, { -2413, 10, -3 }, { -414, 10, -3 }, { -16398, 10, -4 }, { -19605, 10, -4 }, { 16975, 10, -4 }, { 383, 10, -4 }, { -7347, 10, -4 }, { 30553, 10, -4 }, { 9577, 10, -4 }, { 36732, 10, -4 }, { 15756, 10, -4 }, { 29332, 10, -4 }, { -15556, 10, -4 }, { -32591, 10, -4 }, { -1841, 10, -3 }, { -35546, 10, -4 }, { -267, 10, -2 }, { -11507, 10, -4 }, { -35956, 10, -4 }, { -20086, 10, -4 }, { 10425, 10, -4 }, { -25423, 10, -4 }, { 993, 10, -3 }, { -381, 10, -3 }, { 36357, 10, -4 }, { -983, 10, -4 }, { 984, 10, -3 } }, y { { 19972, 10, -4 }, { -7033, 10, -4 }, { -812, 10, -3 }, { -6735, 10, -4 }, { -12871, 10, -4 }, { -10921, 10, -4 }, { -14, 10, -4 }, { 9067, 10, -4 }, { -8215, 10, -4 }, { 8694, 10, -4 }, { 16455, 10, -4 }, { -2296, 10, -3 }, { 1434, 10, -4 }, { 31609, 10, -4 }, { 39591, 10, -4 }, { 18398, 10, -4 }, { 2908, 10, -3 }, { -15479, 10, -4 }, { -22551, 10, -4 }, { -15892, 10, -4 }, { -21728, 10, -4 }, { -283, 10, -4 }, { -28799, 10, -4 }, { -28387, 10, -4 }, { -2372, 10, -4 }, { 7991, 10, -4 }, { 3811, 10, -4 }, { 14174, 10, -4 }, { 12085, 10, -4 }, { 3074, 10, -3 }, { 3539, 10, -3 }, { 47867, 10, -4 }, { 43735, 10, -4 }, { 3171, 10, -3 }, { 27883, 10, -4 }, { 11182, 10, -4 }, { -11278, 10, -4 }, { -30793, 10, -4 }, { -21467, 10, -4 }, { -33993, 10, -4 }, { -33229, 10, -4 }, { -8874, 10, -4 }, { 9755, 10, -4 }, { 20583, 10, -4 } }, z { { 25537, 10, -4 }, { 6773, 10, -4 }, { -23591, 10, -4 }, { -6867, 10, -4 }, { 17349, 10, -4 }, { -33313, 10, -4 }, { -27384, 10, -4 }, { 252, 10, -4 }, { 12864, 10, -4 }, { 11392, 10, -4 }, { -10147, 10, -4 }, { -16662, 10, -4 }, { 5643, 10, -4 }, { 8141, 10, -4 }, { -4679, 10, -4 }, { 2581, 10, -4 }, { -15178, 10, -4 }, { 6791, 10, -4 }, { -4791, 10, -4 }, { -4812, 10, -4 }, { 18413, 10, -4 }, { -9799, 10, -4 }, { 6831, 10, -4 }, { 18432, 10, -4 }, { -7379, 10, -4 }, { -1349, 10, -4 }, { 3491, 10, -4 }, { 952, 10, -3 }, { 1194, 10, -3 }, { 12508, 10, -4 }, { 15581, 10, -4 }, { -4602, 10, -4 }, { -6508, 10, -4 }, { -24853, 10, -4 }, { -1648, 10, -3 }, { 21299, 10, -4 }, { -13914, 10, -4 }, { -17162, 10, -4 }, { 27582, 10, -4 }, { 6972, 10, -4 }, { 27487, 10, -4 }, { -13884, 10, -4 }, { -3019, 10, -4 }, { 16009, 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 "0174A81200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521177, 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 { 66096, 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 { "10764073 3 17685203985698608974", "11725454 13 18131066039217669586", "12128747 34 18337110073520529306", "12166972 35 17459467947920316823", "12596602 18 17095808831607626752", "12633257 1 18200324336754045777", "12788726 201 18116454672267055901", "13009979 54 17387147548574541490", "131258 38 16811239983848623155", "13402501 40 18272376373178405497", "13726171 33 17755625742473218885", "14178342 30 18117007589393313925", "14251751 93 18338508655903868729", "14251757 17 17915472596509778462", "14251764 3 18131068225297604720", "14856354 85 17831573546694975400", "20600515 1 18189630508691085589", "21591340 35 17259339969017261265", "23419403 2 17700724803214645166", "238 59 17488731268834873053", "3052486 1 18042990725531746117", "35225 105 18045750529750664061", "469060 322 17050173760505759808", "508706 21 18337682914334629703", "513202 73 15720782495398987954", "5252454 2 17686930236107537341", "550186 7 18411428327741591564", "9862522 239 18201711851693166614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55124, 10, -2 }, { 901, 10, -2 }, { 39, 10, -1 }, { 249, 10, -2 }, { 741, 10, -2 }, { 181, 10, -2 }, { -118, 10, -2 }, { 265, 10, -2 }, { 393, 10, -2 }, { -381, 10, -2 }, { 66, 10, -2 }, { 103, 10, -2 }, { -57, 10, -2 }, { 219, 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 { 1146233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3156, 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, 146, 189, 67, 218, 152, 300, 201, 175, 43, 178, 129, 69, 275, 183, 227, 287, 265, 266, 160, 260, 268, 220, 168, 128, 111, 112, 12, 216, 223, 144, 184, 193, 286, 138, 244, 3, 282, 2, 314, 301, 261, 307, 109, 71, 167, 30, 66, 33, 104, 295, 140, 114, 263, 16, 228, 9, 44, 213, 11, 127, 243, 126, 21, 278, 306, 81, 73, 28, 86, 137, 221, 34, 259, 143, 122, 163, 219, 291, 116, 161, 10, 181, 200, 297, 118, 304, 100, 318, 136, 133, 180, 288, 237, 35, 154, 102, 91, 283, 253, 197, 157, 277, 205, 156, 191, 273, 52, 179, 206, 97, 204, 31, 188, 125, 212, 249, 42, 292, 14, 296, 40, 294, 151, 222, 293, 195, 76, 231, 26, 39, 18, 274, 169, 8, 149, 234, 124, 262, 313, 245, 250, 90, 5, 239, 164, 36, 285, 107, 121, 299, 241, 190, 309, 230, 98, 4, 224, 27, 256, 246, 196, 60, 147, 232, 203, 99, 254, 198, 233, 89, 176, 23, 242, 155, 182, 305, 13, 272, 308, 289, 281, 251, 255, 284, 50, 162, 238, 192, 85, 159, 131, 240, 235, 113, 94, 215, 139, 170, 248, 17, 15, 77, 312, 68, 75, 37, 24, 145, 132, 93, 87, 19, 6, 303, 194, 165, 279, 119, 96, 311, 217, 199, 252, 226, 174, 148, 59, 302, 106, 82, 208, 264, 202, 270, 115, 236, 134, 20, 173, 317, 271, 185, 209, 171, 150, 7, 269, 123, 38, 83, 47, 22, 142, 225, 29, 310, 80, 315, 319, 211, 166, 58, 214, 247, 187, 177, 95, 280, 108, 92, 55, 101, 45, 276, 65, 267, 257, 172, 61, 88, 135, 120, 103, 46, 258, 186, 290, 141, 105, 153, 84, 298, 229, 70, 158, 78, 210, 117, 51, 72, 63, 110, 64, 56, 79, 32, 74, 25, 316, 54, 130, 48, 53, 49, 57, 207, 62, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.79", "11 -0.7", "12 -0.76", "13 0.91", "14 0.06", "16 0.63", "17 0.25", "18 -0.01", "19 0.2", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "28 -0.15", "29 0.18", "3 1.45", "36 0.42", "37 0.15", "38 0.42", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 76, 10, -1 } }, { 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 { "13", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "5 11 14 15 16 17 rings", "6 18 19 20 21 23 24 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 3 } } }