PC-Compounds ::= { { id { id cid 4134170 }, 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, 48, 49, 50, 51, 52, 53 }, element { o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 31, 16, 19, 9, 11, 34, 12, 16, 39, 10, 13, 14, 19, 40, 9, 10, 15, 17, 16, 19, 32, 33, 13, 23, 24, 18, 35, 36, 20, 37, 21, 38, 22, 25, 21, 41, 42, 28, 26, 43, 27, 44, 29, 45, 27, 46, 47, 30, 48, 30, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -34741, 10, -4 }, { 39343, 10, -4 }, { -12596, 10, -4 }, { 5339, 10, -4 }, { 3645, 10, -3 }, { 2681, 10, -3 }, { -29726, 10, -4 }, { 28023, 10, -4 }, { 16051, 10, -4 }, { 29957, 10, -4 }, { -71, 10, -2 }, { 32877, 10, -4 }, { 28221, 10, -4 }, { -40799, 10, -4 }, { 3848, 10, -3 }, { 35641, 10, -4 }, { 14533, 10, -4 }, { -4862, 10, -3 }, { -16464, 10, -4 }, { 36959, 10, -4 }, { 24987, 10, -4 }, { -45205, 10, -4 }, { 34111, 10, -4 }, { 24768, 10, -4 }, { -5932, 10, -3 }, { 30636, 10, -4 }, { 25975, 10, -4 }, { -52578, 10, -4 }, { -66691, 10, -4 }, { -63321, 10, -4 }, { -31999, 10, -4 }, { -5743, 10, -4 }, { -11747, 10, -4 }, { 6629, 10, -4 }, { -47214, 10, -4 }, { -37295, 10, -4 }, { 47857, 10, -4 }, { 5416, 10, -4 }, { 40035, 10, -4 }, { -3194, 10, -3 }, { 45099, 10, -4 }, { 23812, 10, -4 }, { 37761, 10, -4 }, { 2109, 10, -3 }, { -62036, 10, -4 }, { 31567, 10, -4 }, { 23265, 10, -4 }, { -50551, 10, -4 }, { -75052, 10, -4 }, { -69068, 10, -4 }, { -23379, 10, -4 }, { -29099, 10, -4 }, { -40309, 10, -4 } }, y { { -16898, 10, -4 }, { 8727, 10, -4 }, { 4723, 10, -4 }, { 17457, 10, -4 }, { -13629, 10, -4 }, { -5849, 10, -4 }, { 16841, 10, -4 }, { 17513, 10, -4 }, { 24126, 10, -4 }, { 3303, 10, -4 }, { 23843, 10, -4 }, { -23421, 10, -4 }, { -19387, 10, -4 }, { 8998, 10, -4 }, { 2426, 10, -3 }, { -178, 10, -4 }, { 37518, 10, -4 }, { 2632, 10, -4 }, { 14016, 10, -4 }, { 37652, 10, -4 }, { 4428, 10, -3 }, { -10013, 10, -4 }, { -36947, 10, -4 }, { -29174, 10, -4 }, { 9577, 10, -4 }, { -46605, 10, -4 }, { -42727, 10, -4 }, { -15782, 10, -4 }, { 3806, 10, -4 }, { -8872, 10, -4 }, { -2979, 10, -3 }, { 32201, 10, -4 }, { 27554, 10, -4 }, { 7714, 10, -4 }, { 1583, 10, -3 }, { 1477, 10, -4 }, { 19199, 10, -4 }, { 43097, 10, -4 }, { -16578, 10, -4 }, { 24937, 10, -4 }, { 42919, 10, -4 }, { 54709, 10, -4 }, { -40043, 10, -4 }, { -26301, 10, -4 }, { 19468, 10, -4 }, { -57151, 10, -4 }, { -50256, 10, -4 }, { -25576, 10, -4 }, { 9189, 10, -4 }, { -13353, 10, -4 }, { -33807, 10, -4 }, { -29187, 10, -4 }, { -3673, 10, -3 } }, z { { 5056, 10, -4 }, { 19661, 10, -4 }, { 20513, 10, -4 }, { 3846, 10, -4 }, { 14969, 10, -4 }, { -10176, 10, -4 }, { 1052, 10, -3 }, { -5207, 10, -4 }, { -251, 10, -3 }, { -1522, 10, -4 }, { 6796, 10, -4 }, { 5668, 10, -4 }, { -6845, 10, -4 }, { 15495, 10, -4 }, { -11491, 10, -4 }, { 12143, 10, -4 }, { -6104, 10, -4 }, { 4373, 10, -4 }, { 13474, 10, -4 }, { -15085, 10, -4 }, { -12393, 10, -4 }, { -303, 10, -4 }, { 8906, 10, -4 }, { -16219, 10, -4 }, { -1172, 10, -4 }, { -519, 10, -4 }, { -13076, 10, -4 }, { -10644, 10, -4 }, { -11514, 10, -4 }, { -16249, 10, -4 }, { -391, 10, -4 }, { 13759, 10, -4 }, { -2414, 10, -4 }, { 6321, 10, -4 }, { 2119, 10, -3 }, { 22652, 10, -4 }, { -13637, 10, -4 }, { -4198, 10, -4 }, { 24004, 10, -4 }, { 4795, 10, -4 }, { -19979, 10, -4 }, { -1519, 10, -3 }, { 1866, 10, -3 }, { -26039, 10, -4 }, { 2412, 10, -4 }, { 1908, 10, -4 }, { -20421, 10, -4 }, { -14835, 10, -4 }, { -15883, 10, -4 }, { -24305, 10, -4 }, { 5038, 10, -4 }, { -10936, 10, -4 }, { 127, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003F151A00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1064097, 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 { 60928, 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 { "10622 236 18271243803646079881", "11069576 57 18412829083579349324", "11135926 11 18337683017234977405", "11991303 11 17539995170332418348", "12107183 9 18053114925975468177", "14114206 34 16954811639702038970", "1454969 45 18409731760262848848", "14675020 138 18127682949355643784", "15183329 4 18342739650733321413", "15250474 111 18342739654537379317", "16989378 47 17915486950717672884", "16989713 51 17547015126879676406", "17134984 74 18125152990790923439", "17138139 8 17557423485518726533", "19315092 285 17703499996164319650", "20028762 73 18342466958858898612", "20775530 9 18125737694284505874", "21133410 52 18340758304910552062", "21133410 58 18263351530947638007", "23559900 14 18342460343749373939", "23572383 38 18340758270091273395", "25222932 49 16773497954207459320", "4058900 60 18117568537706839444", "474144 1 18272929457750210319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 1384, 10, -2 }, { 628, 10, -2 }, { 171, 10, -2 }, { 2612, 10, -2 }, { 186, 10, -2 }, { 23, 10, -2 }, { 298, 10, -2 }, { -313, 10, -2 }, { -1045, 10, -2 }, { -239, 10, -2 }, { -2, 10, -1 }, { -15, 10, -2 }, { -217, 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 { 1309253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3236, 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 { 7, 48, 212, 50, 17, 171, 327, 214, 41, 239, 228, 189, 243, 142, 129, 73, 262, 217, 128, 137, 102, 317, 293, 94, 296, 164, 229, 33, 254, 246, 225, 316, 178, 93, 79, 258, 287, 187, 265, 298, 278, 276, 123, 136, 320, 52, 15, 40, 180, 267, 281, 334, 186, 220, 336, 332, 295, 255, 183, 160, 279, 309, 84, 122, 18, 130, 223, 263, 275, 288, 226, 110, 47, 219, 100, 188, 257, 78, 271, 190, 235, 11, 30, 314, 277, 297, 236, 43, 195, 308, 145, 221, 273, 209, 83, 42, 299, 294, 22, 172, 177, 264, 272, 82, 99, 306, 90, 56, 237, 64, 156, 169, 318, 233, 216, 139, 66, 53, 29, 224, 328, 51, 109, 329, 193, 321, 162, 269, 194, 95, 241, 21, 127, 165, 153, 323, 184, 250, 202, 182, 300, 249, 210, 248, 206, 36, 54, 282, 114, 63, 81, 199, 59, 270, 208, 119, 274, 197, 304, 310, 13, 69, 201, 173, 196, 68, 89, 61, 91, 85, 324, 55, 20, 218, 234, 140, 167, 35, 227, 232, 259, 335, 147, 215, 230, 10, 303, 290, 253, 49, 116, 286, 58, 12, 284, 38, 159, 244, 152, 121, 285, 170, 151, 104, 231, 46, 268, 305, 148, 198, 319, 301, 146, 9, 31, 87, 44, 337, 134, 132, 205, 70, 97, 325, 143, 28, 338, 158, 251, 322, 330, 76, 240, 67, 71, 261, 302, 333, 131, 14, 181, 222, 37, 247, 315, 117, 313, 88, 72, 23, 80, 39, 4, 211, 125, 166, 185, 24, 75, 112, 168, 45, 280, 106, 108, 292, 238, 192, 289, 283, 124, 256, 27, 161, 32, 118, 3, 138, 252, 16, 204, 19, 126, 266, 113, 34, 57, 163, 157, 105, 26, 149, 260, 103, 176, 74, 191, 242, 150, 179, 111, 8, 135, 92, 311, 312, 144, 2, 120, 174, 331, 25, 155, 77, 107, 207, 98, 115, 6, 141, 101, 154, 133, 291, 86, 203, 200, 326, 245, 175, 1, 307, 96, 213, 5, 65, 62, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "10 0.36", "11 0.43", "12 0.12", "13 0.18", "14 0.44", "15 -0.15", "16 0.63", "17 -0.15", "18 -0.14", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "34 0.4", "37 0.15", "38 0.15", "39 0.37", "4 -0.87", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "6 -0.63", "7 -0.73", "8 0.09", "9 0.1" } }, { 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 { 8, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 12 13 23 24 26 27 rings", "6 18 22 25 28 29 30 rings", "6 5 6 10 12 13 16 rings", "6 8 9 15 17 20 21 rings" } } }, count { heavy-atom 31, 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 12 } } }