PC-Compounds ::= { { id { id cid 60870 }, 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 }, element { s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 19, 20, 21, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 23, 21, 22, 15, 18, 23, 18, 23, 42, 14, 22, 9, 10, 31, 32, 18, 33, 16, 17, 12, 14, 34, 35, 15, 36, 37, 15, 19, 20, 21, 19, 38, 20, 39, 40, 41, 24, 25, 43, 44, 45, 26, 27, 28, 46, 29, 47, 30, 48, 30, 49, 50 }, order { single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 18, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 31225, 10, -4 }, { -15902, 10, -4 }, { -40107, 10, -4 }, { 40852, 10, -4 }, { 56418, 10, -4 }, { 50489, 10, -4 }, { -25449, 10, -4 }, { 20232, 10, -4 }, { 26919, 10, -4 }, { 5585, 10, -4 }, { -46405, 10, -4 }, { -44977, 10, -4 }, { -21374, 10, -4 }, { -33318, 10, -4 }, { -35509, 10, -4 }, { 1618, 10, -4 }, { -3699, 10, -4 }, { 39946, 10, -4 }, { -11938, 10, -4 }, { -17255, 10, -4 }, { -27816, 10, -4 }, { -15208, 10, -4 }, { 48215, 10, -4 }, { -31594, 10, -4 }, { -3361, 10, -4 }, { 6452, 10, -4 }, { -1579, 10, -4 }, { 17947, 10, -4 }, { 9915, 10, -4 }, { 19678, 10, -4 }, { 25292, 10, -4 }, { 21091, 10, -4 }, { 2061, 10, -3 }, { -50441, 10, -4 }, { -53656, 10, -4 }, { -42208, 10, -4 }, { -54806, 10, -4 }, { 8826, 10, -4 }, { -592, 10, -4 }, { -14953, 10, -4 }, { -24196, 10, -4 }, { 59861, 10, -4 }, { -38957, 10, -4 }, { -22874, 10, -4 }, { -35938, 10, -4 }, { 5483, 10, -4 }, { -9043, 10, -4 }, { 25559, 10, -4 }, { 11273, 10, -4 }, { 28635, 10, -4 } }, y { { 1085, 10, -4 }, { -16079, 10, -4 }, { 16904, 10, -4 }, { 25928, 10, -4 }, { -6332, 10, -4 }, { 9989, 10, -4 }, { -134, 10, -2 }, { 25582, 10, -4 }, { 1355, 10, -3 }, { 2316, 10, -3 }, { -1835, 10, -4 }, { 13163, 10, -4 }, { 18687, 10, -4 }, { -8228, 10, -4 }, { 16358, 10, -4 }, { 17713, 10, -4 }, { 26409, 10, -4 }, { 17367, 10, -4 }, { 15462, 10, -4 }, { 2416, 10, -3 }, { -9706, 10, -4 }, { -17946, 10, -4 }, { 905, 10, -4 }, { -6207, 10, -4 }, { -24612, 10, -4 }, { -28685, 10, -4 }, { -27074, 10, -4 }, { -35166, 10, -4 }, { -33554, 10, -4 }, { -37601, 10, -4 }, { 28677, 10, -4 }, { 34338, 10, -4 }, { 8821, 10, -4 }, { -6826, 10, -4 }, { -3397, 10, -4 }, { 18479, 10, -4 }, { 17228, 10, -4 }, { 15266, 10, -4 }, { 30707, 10, -4 }, { 11162, 10, -4 }, { 27123, 10, -4 }, { 11372, 10, -4 }, { 1886, 10, -4 }, { -2886, 10, -4 }, { -14865, 10, -4 }, { -26961, 10, -4 }, { -24, 10, -1 }, { -38305, 10, -4 }, { -3544, 10, -3 }, { -42633, 10, -4 } }, z { { 7487, 10, -4 }, { -1737, 10, -3 }, { 22836, 10, -4 }, { -20434, 10, -4 }, { 8716, 10, -4 }, { -6728, 10, -4 }, { 2957, 10, -4 }, { 1371, 10, -4 }, { -5039, 10, -4 }, { 397, 10, -3 }, { -3254, 10, -4 }, { -473, 10, -4 }, { 8736, 10, -4 }, { -6806, 10, -4 }, { 11247, 10, -4 }, { 16093, 10, -4 }, { -5811, 10, -4 }, { -117, 10, -2 }, { 1849, 10, -3 }, { -3414, 10, -4 }, { -19093, 10, -4 }, { -3905, 10, -4 }, { 3274, 10, -4 }, { -32828, 10, -4 }, { 743, 10, -4 }, { -8341, 10, -4 }, { 14387, 10, -4 }, { -3821, 10, -4 }, { 18907, 10, -4 }, { 9803, 10, -4 }, { 10621, 10, -4 }, { -5214, 10, -4 }, { -12652, 10, -4 }, { 5644, 10, -4 }, { -11325, 10, -4 }, { -959, 10, -3 }, { 225, 10, -3 }, { 23837, 10, -4 }, { -15292, 10, -4 }, { 28006, 10, -4 }, { -11194, 10, -4 }, { -10369, 10, -4 }, { -32966, 10, -4 }, { -38549, 10, -4 }, { -37914, 10, -4 }, { -19031, 10, -4 }, { 21674, 10, -4 }, { -10904, 10, -4 }, { 29517, 10, -4 }, { 13324, 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 "0000EDC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593954, 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 { 35523, 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 { "11578080 2 17749941156267845719", "12156800 1 17036196652755630451", "12422481 6 17906424668808612530", "12788726 201 18129114457781693560", "13122387 1 17331962720847912962", "133893 2 18116412787877769331", "13642711 20 16878216481034794496", "14117953 113 16611104136939058884", "14251757 5 17758976096188953860", "15274700 242 18262516013520786632", "16112460 7 18412825811532097376", "16120349 306 18412537696181973760", "17138139 8 18129367353707789526", "20764821 26 18267047019265653966", "20775438 99 16185759786079895790", "3027735 51 18412257328874210604", "3298306 158 18264776471292363664", "338550 245 18337393730213512564", "3411729 13 17982198655187844785", "354706 35 17480286208106501644", "392239 28 18264507233447691235", "437795 70 17984725333087900118", "463206 1 18411420566524483272", "469060 322 18113341903303628013", "474 4 18334854996055972978", "5282940 2 18339364063260613547", "6287921 2 16910881691838312763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 894, 10, -2 }, { 476, 10, -2 }, { 212, 10, -2 }, { 493, 10, -2 }, { 303, 10, -2 }, { 74, 10, -2 }, { -358, 10, -2 }, { 15, 10, -1 }, { 238, 10, -2 }, { -81, 10, -2 }, { -141, 10, -2 }, { 12, 10, -2 }, { -282, 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 { 1271083, 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 { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 26, 71, 42, 532, 2, 355, 434, 133, 339, 554, 302, 261, 25, 9, 439, 175, 216, 92, 277, 68, 96, 242, 54, 59, 204, 362, 477, 80, 495, 3, 535, 166, 122, 267, 330, 6, 167, 195, 247, 119, 180, 23, 387, 30, 40, 538, 105, 43, 571, 53, 112, 73, 442, 134, 36, 511, 19, 412, 137, 123, 88, 548, 62, 527, 184, 316, 223, 66, 164, 18, 45, 4, 294, 321, 193, 189, 425, 15, 393, 207, 49, 338, 206, 284, 20, 380, 72, 293, 131, 546, 394, 359, 56, 162, 28, 476, 99, 449, 70, 248, 481, 564, 121, 21, 325, 515, 86, 352, 309, 443, 67, 197, 363, 346, 144, 127, 118, 271, 183, 171, 196, 101, 111, 17, 427, 90, 24, 404, 265, 95, 314, 405, 547, 117, 16, 158, 399, 432, 44, 458, 384, 172, 85, 514, 518, 332, 224, 326, 361, 440, 63, 219, 39, 194, 178, 553, 145, 148, 139, 51, 190, 400, 110, 109, 143, 128, 153, 41, 157, 369, 35, 13, 388, 239, 7, 5, 234, 200, 34, 403, 76, 138, 534, 484, 124, 65, 8, 12, 479, 258, 75, 287, 468, 104, 496, 480, 212, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.37", "10 -0.14", "11 0.18", "12 0.06", "13 0.09", "14 0.05", "15 0.42", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.04", "22 0.43", "23 0.77", "24 0.18", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.49", "7 -0.57", "8 0.14", "9 0.29" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 6 9 18 23 rings", "5 2 7 14 21 22 rings", "6 10 13 16 17 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }