PC-Compounds ::= { { id { id cid 3358749 }, 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, f, f, f, 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, 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, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 8, 16, 29, 29, 29, 15, 10, 13, 15, 19, 39, 11, 15, 30, 12, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 17, 18, 20, 40, 21, 41, 23, 24, 22, 42, 22, 43, 26, 25, 44, 27, 45, 28, 29, 46, 47, 48, 28, 49, 50 }, order { double, double, 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, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 15, below 30, 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 { { -28851, 10, -4 }, { 60713, 10, -4 }, { 41265, 10, -4 }, { 48653, 10, -4 }, { -22486, 10, -4 }, { -41901, 10, -4 }, { 5541, 10, -4 }, { -18038, 10, -4 }, { 9452, 10, -4 }, { -11572, 10, -4 }, { -20024, 10, -4 }, { -2488, 10, -3 }, { -22264, 10, -4 }, { -31508, 10, -4 }, { 2074, 10, -4 }, { -29274, 10, -4 }, { -41346, 10, -4 }, { -17526, 10, -4 }, { 22717, 10, -4 }, { -41679, 10, -4 }, { -17858, 10, -4 }, { -29935, 10, -4 }, { 28476, 10, -4 }, { 29662, 10, -4 }, { 41551, 10, -4 }, { -3029, 10, -3 }, { 42736, 10, -4 }, { 4868, 10, -3 }, { 47913, 10, -4 }, { -10045, 10, -4 }, { -14533, 10, -4 }, { -28843, 10, -4 }, { -16528, 10, -4 }, { -32006, 10, -4 }, { -13296, 10, -4 }, { -27157, 10, -4 }, { -40995, 10, -4 }, { -34002, 10, -4 }, { 4922, 10, -4 }, { -50622, 10, -4 }, { -8061, 10, -4 }, { -51152, 10, -4 }, { -8645, 10, -4 }, { 22922, 10, -4 }, { 25754, 10, -4 }, { -32066, 10, -4 }, { -38217, 10, -4 }, { -20852, 10, -4 }, { 48298, 10, -4 }, { 58873, 10, -4 } }, y { { -3588, 10, -4 }, { 18651, 10, -4 }, { 2825, 10, -3 }, { 18891, 10, -4 }, { -2106, 10, -4 }, { -9612, 10, -4 }, { -34716, 10, -4 }, { -11672, 10, -4 }, { -13361, 10, -4 }, { -2398, 10, -3 }, { -36416, 10, -4 }, { -37512, 10, -4 }, { -12663, 10, -4 }, { -24576, 10, -4 }, { -24813, 10, -4 }, { 12243, 10, -4 }, { 17215, 10, -4 }, { 19482, 10, -4 }, { -10508, 10, -4 }, { 2974, 10, -3 }, { 32007, 10, -4 }, { 37136, 10, -4 }, { 1535, 10, -4 }, { -19823, 10, -4 }, { 4345, 10, -4 }, { 50532, 10, -4 }, { -17014, 10, -4 }, { -493, 10, -3 }, { 17262, 10, -4 }, { -23083, 10, -4 }, { -45516, 10, -4 }, { -36093, 10, -4 }, { -39911, 10, -4 }, { -45797, 10, -4 }, { -13686, 10, -4 }, { -3521, 10, -4 }, { -23227, 10, -4 }, { -25406, 10, -4 }, { -6081, 10, -4 }, { 11666, 10, -4 }, { 15621, 10, -4 }, { 33639, 10, -4 }, { 37683, 10, -4 }, { 8772, 10, -4 }, { -29367, 10, -4 }, { 58321, 10, -4 }, { 51038, 10, -4 }, { 52676, 10, -4 }, { -24229, 10, -4 }, { -2924, 10, -4 } }, z { { 12518, 10, -4 }, { -975, 10, -4 }, { -1068, 10, -4 }, { 17117, 10, -4 }, { 25387, 10, -4 }, { 11195, 10, -4 }, { -5079, 10, -4 }, { 197, 10, -3 }, { 3995, 10, -4 }, { 7301, 10, -4 }, { 4674, 10, -4 }, { -9779, 10, -4 }, { -12312, 10, -4 }, { -14378, 10, -4 }, { 1278, 10, -4 }, { 4763, 10, -4 }, { 103, 10, -4 }, { 3445, 10, -4 }, { -22, 10, -4 }, { -6029, 10, -4 }, { -2687, 10, -4 }, { -7423, 10, -4 }, { 3666, 10, -4 }, { -7562, 10, -4 }, { -298, 10, -4 }, { -13966, 10, -4 }, { -11527, 10, -4 }, { -7895, 10, -4 }, { 3586, 10, -4 }, { 1813, 10, -3 }, { 7376, 10, -4 }, { 11206, 10, -4 }, { -16452, 10, -4 }, { -10628, 10, -4 }, { -18542, 10, -4 }, { -1575, 10, -3 }, { -9107, 10, -4 }, { -25021, 10, -4 }, { 9482, 10, -4 }, { 1091, 10, -4 }, { 7113, 10, -4 }, { -9657, 10, -4 }, { -3693, 10, -4 }, { 9581, 10, -4 }, { -10764, 10, -4 }, { -6483, 10, -4 }, { -21509, 10, -4 }, { -19093, 10, -4 }, { -17444, 10, -4 }, { -11079, 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 "0033401D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620474, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 17543899114713961560", "10670039 82 18123766502571285732", "10871710 139 18411133671520707791", "10937287 8 18193550082527957661", "11014199 57 18048322437581957462", "11045515 52 18054220201196069607", "11595378 159 18114173177276034402", "12107183 9 18118104898156489834", "12788726 201 18265596823342043835", "1361 2 18265606594530273349", "13944108 23 16966892940266903996", "14468879 13 18189060806669416705", "15082195 135 17617071639877371229", "15961568 22 17906173202652132772", "16067690 210 17970053659789196720", "18681886 176 17619054037134217555", "21033648 144 18272094919882363478", "21033648 29 18339358544270434048", "21049683 118 16158227513247877065", "21388113 180 18338517413400701092", "21716022 299 14178849829251079926", "21860390 5 16898764992364861935", "21864079 5 18408882915131010826", "21927370 108 17975989974438907027", "23227448 37 18413672421872062719", "23559900 14 17473252177151931961", "238 59 17838331878955115883", "26353 1 17554857208643188287", "2838139 119 18119524332859401053", "3298306 158 18121495744043981189", "376196 1 17755579339872801465", "469060 322 18050021178905476699", "508706 21 18411415150734441272", "6036956 94 17971475345340873469", "6608658 132 17836371819327291428", "7288768 16 17894634708243852691", "7808743 9 18409727378800147104", "9981440 41 18044942273077651483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55126, 10, -2 }, { 1098, 10, -2 }, { 602, 10, -2 }, { 137, 10, -2 }, { 1367, 10, -2 }, { 192, 10, -2 }, { 34, 10, -2 }, { 931, 10, -2 }, { -73, 10, -2 }, { -537, 10, -2 }, { -199, 10, -2 }, { -72, 10, -2 }, { -17, 10, -2 }, { 196, 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 { 1167593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 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 { 2, 125, 71, 79, 324, 205, 221, 159, 201, 292, 230, 317, 47, 109, 295, 46, 154, 284, 272, 107, 127, 214, 142, 209, 243, 232, 137, 290, 321, 239, 280, 248, 140, 76, 7, 219, 73, 206, 82, 169, 173, 174, 110, 185, 189, 259, 166, 296, 168, 162, 210, 271, 204, 161, 178, 228, 264, 95, 77, 111, 299, 223, 218, 151, 4, 310, 266, 186, 251, 269, 212, 138, 53, 44, 252, 97, 123, 96, 274, 177, 38, 270, 301, 182, 163, 188, 50, 268, 263, 196, 27, 48, 199, 25, 282, 148, 158, 165, 224, 181, 64, 316, 304, 179, 250, 193, 156, 275, 54, 226, 315, 260, 70, 215, 202, 207, 319, 238, 289, 91, 55, 21, 49, 309, 89, 283, 104, 261, 203, 170, 99, 254, 35, 113, 281, 101, 311, 37, 17, 184, 253, 307, 139, 92, 118, 211, 88, 244, 157, 146, 323, 114, 194, 105, 42, 258, 66, 227, 108, 240, 75, 78, 183, 176, 68, 93, 67, 155, 152, 314, 190, 303, 103, 229, 120, 72, 57, 213, 298, 265, 241, 246, 94, 153, 98, 180, 134, 129, 116, 81, 195, 128, 231, 43, 325, 22, 5, 100, 164, 58, 31, 115, 59, 33, 41, 136, 9, 293, 61, 6, 216, 276, 235, 23, 236, 69, 34, 233, 29, 192, 147, 300, 124, 302, 267, 160, 167, 112, 297, 306, 133, 102, 36, 122, 87, 132, 10, 141, 320, 326, 56, 60, 143, 130, 135, 18, 144, 247, 262, 121, 257, 40, 63, 242, 198, 85, 305, 322, 237, 74, 294, 28, 222, 175, 84, 3, 285, 45, 86, 16, 279, 12, 225, 273, 234, 131, 249, 149, 171, 291, 255, 278, 13, 80, 172, 200, 106, 220, 286, 20, 208, 187, 256, 65, 308, 117, 245, 51, 8, 287, 30, 119, 90, 24, 26, 62, 11, 312, 288, 313, 318, 15, 191, 39, 32, 19, 83, 197, 150, 126, 52, 145, 277, 217, 1, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 0.42", "13 0.36", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "39 0.37", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.55" } }, { 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 { 72, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 16 17 18 20 21 22 rings", "6 19 23 24 25 27 28 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 2 } } }