PC-Compounds ::= { { id { id cid 24723 }, 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 { s, s, p, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 3, 7, 8, 11, 4, 5, 6, 9, 10, 8, 15, 16, 17, 18, 12, 19, 20, 13, 21, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -1451, 10, -4 }, { -4216, 10, -3 }, { 15784, 10, -4 }, { 28904, 10, -4 }, { 18017, 10, -4 }, { 14898, 10, -4 }, { -15164, 10, -4 }, { -28336, 10, -4 }, { 41738, 10, -4 }, { 19101, 10, -4 }, { -55677, 10, -4 }, { 52259, 10, -4 }, { 21117, 10, -4 }, { -6903, 10, -3 }, { -15109, 10, -4 }, { -13428, 10, -4 }, { -2835, 10, -3 }, { -29976, 10, -4 }, { 42474, 10, -4 }, { 43198, 10, -4 }, { 995, 10, -3 }, { 27544, 10, -4 }, { -55566, 10, -4 }, { -5426, 10, -3 }, { 62309, 10, -4 }, { 51491, 10, -4 }, { 50828, 10, -4 }, { 21963, 10, -4 }, { 3018, 10, -3 }, { 12751, 10, -4 }, { -69594, 10, -4 }, { -70897, 10, -4 }, { -77137, 10, -4 } }, y { { -8677, 10, -4 }, { 1317, 10, -4 }, { -525, 10, -3 }, { -9467, 10, -4 }, { 10673, 10, -4 }, { -12757, 10, -4 }, { -2682, 10, -4 }, { -4648, 10, -4 }, { -749, 10, -3 }, { 19441, 10, -4 }, { -2917, 10, -4 }, { -12135, 10, -4 }, { 33563, 10, -4 }, { 1028, 10, -4 }, { -8176, 10, -4 }, { 7908, 10, -4 }, { 916, 10, -4 }, { -15261, 10, -4 }, { -13239, 10, -4 }, { 3101, 10, -4 }, { 18967, 10, -4 }, { 1646, 10, -3 }, { -13694, 10, -4 }, { 2305, 10, -4 }, { -10795, 10, -4 }, { -6539, 10, -4 }, { -22706, 10, -4 }, { 40615, 10, -4 }, { 34203, 10, -4 }, { 36603, 10, -4 }, { 11814, 10, -4 }, { -4206, 10, -4 }, { -1584, 10, -4 } }, z { { 7571, 10, -4 }, { -5318, 10, -4 }, { -3955, 10, -4 }, { 4677, 10, -4 }, { -6358, 10, -4 }, { -1699, 10, -3 }, { -2498, 10, -4 }, { 487, 10, -3 }, { -1007, 10, -4 }, { 4723, 10, -4 }, { 5904, 10, -4 }, { 8837, 10, -4 }, { -343, 10, -4 }, { -112, 10, -4 }, { -11972, 10, -4 }, { -4683, 10, -4 }, { 14306, 10, -4 }, { 704, 10, -3 }, { -1029, 10, -3 }, { -3322, 10, -4 }, { 10691, 10, -4 }, { 11005, 10, -4 }, { 7813, 10, -4 }, { 15418, 10, -4 }, { 4739, 10, -4 }, { 18219, 10, -4 }, { 11311, 10, -4 }, { 7971, 10, -4 }, { -6457, 10, -4 }, { -6722, 10, -4 }, { -1938, 10, -4 }, { -9551, 10, -4 }, { 6773, 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 "0000609300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54368, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11089746 13 18334852806450248823", "11405975 8 18337112366869236475", "12616971 3 18201717384322901861", "12815109 37 15697995224171461163", "13911882 115 10879706645705358909", "14115302 16 17275385438542901439", "14170010 4 18411415141954745768", "14251718 22 12463566279943175283", "17802600 8 18334575720397540101", "17834072 33 18201438130050212759", "17834076 25 15769771343048127011", "18006028 8 18335417925304463802", "19433438 28 17967250902055699509", "20645477 70 18342745143315471839", "212847 35 18186806889209792869", "21315763 129 18410573977479700229", "23402539 116 18343292657156730183", "23557571 272 16056607512617054009", "23559900 14 17385729127456725723", "3286 77 18260830392853176877", "7495541 125 18260272974986398739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28205, 10, -2 }, { 1341, 10, -2 }, { 217, 10, -2 }, { 101, 10, -2 }, { 1977, 10, -2 }, { 289, 10, -2 }, { 2, 10, -1 }, { -27, 10, -1 }, { -191, 10, -2 }, { -352, 10, -2 }, { -1, 10, -1 }, { -32, 10, -2 }, { -28, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 469623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 189, 129, 8, 256, 132, 43, 59, 85, 306, 273, 109, 188, 124, 245, 153, 295, 212, 36, 15, 218, 7, 200, 73, 280, 54, 138, 14, 186, 310, 166, 275, 86, 115, 126, 128, 271, 17, 279, 254, 98, 21, 83, 56, 48, 57, 117, 6, 229, 286, 289, 32, 242, 49, 3, 301, 236, 145, 41, 67, 22, 288, 230, 277, 106, 317, 95, 52, 77, 282, 51, 2, 116, 174, 71, 318, 184, 29, 16, 135, 159, 55, 165, 23, 260, 90, 222, 61, 72, 140, 131, 147, 155, 25, 316, 113, 144, 276, 39, 240, 107, 149, 296, 202, 46, 146, 231, 130, 232, 70, 99, 164, 307, 185, 31, 223, 252, 150, 11, 151, 177, 250, 92, 76, 198, 40, 84, 274, 37, 283, 111, 190, 127, 35, 143, 291, 9, 81, 79, 209, 139, 118, 42, 270, 27, 26, 278, 215, 24, 181, 148, 199, 87, 65, 264, 168, 191, 110, 315, 308, 157, 211, 28, 69, 281, 33, 197, 300, 210, 122, 152, 125, 163, 105, 311, 220, 133, 287, 4, 102, 80, 30, 243, 262, 103, 170, 214, 64, 261, 34, 74, 259, 100, 267, 248, 196, 294, 173, 50, 141, 93, 53, 179, 235, 312, 213, 82, 192, 265, 45, 88, 121, 97, 297, 158, 10, 58, 13, 266, 193, 205, 309, 75, 175, 195, 12, 134, 142, 5, 221, 313, 156, 268, 304, 172, 169, 314, 96, 290, 246, 112, 187, 176, 104, 303, 91, 161, 293, 19, 225, 60, 255, 20, 233, 18, 182, 68, 272, 162, 120, 78, 180, 241, 302, 136, 284, 119, 305, 226, 201, 94, 269, 38, 219, 228, 89, 62, 263, 101, 234, 251, 63, 114, 66, 238, 257, 160, 137, 285, 194, 171, 44, 208, 249, 253, 298, 108, 216, 123, 167, 47, 299, 247, 154, 227, 183, 237, 258, 204, 217, 224, 207, 178, 239, 206, 292, 203 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.48", "10 0.28", "11 0.23", "2 -0.46", "3 1.49", "4 -0.55", "5 -0.55", "6 -0.7", "7 0.23", "8 0.23", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 14 hydrophobe", "1 6 acceptor", "4 2 7 8 11 hydrophobe" } } }, count { heavy-atom 14, 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 } } }