PC-Compounds ::= { { id { id cid 49795102 }, 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 }, element { cl, cl, s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26 }, aid2 { 25, 27, 11, 13, 20, 13, 15, 9, 10, 13, 15, 16, 35, 12, 28, 29, 11, 14, 15, 17, 18, 30, 31, 32, 19, 33, 34, 20, 36, 21, 37, 22, 23, 24, 24, 38, 25, 39, 26, 40, 41, 27, 27, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -41044, 10, -4 }, { -63015, 10, -4 }, { 15533, 10, -4 }, { 33452, 10, -4 }, { 40379, 10, -4 }, { -16377, 10, -4 }, { 242, 10, -2 }, { -13483, 10, -4 }, { 32808, 10, -4 }, { 10614, 10, -4 }, { 4672, 10, -4 }, { 36534, 10, -4 }, { 29044, 10, -4 }, { 4275, 10, -4 }, { -9311, 10, -4 }, { -26909, 10, -4 }, { 33193, 10, -4 }, { 43339, 10, -4 }, { -35837, 10, -4 }, { 3666, 10, -3 }, { 46806, 10, -4 }, { -34672, 10, -4 }, { -45306, 10, -4 }, { 43468, 10, -4 }, { -42973, 10, -4 }, { -53608, 10, -4 }, { -52441, 10, -4 }, { 28036, 10, -4 }, { 42062, 10, -4 }, { 6681, 10, -4 }, { -6651, 10, -4 }, { 7322, 10, -4 }, { -30957, 10, -4 }, { -2626, 10, -3 }, { -6864, 10, -4 }, { 27908, 10, -4 }, { 46102, 10, -4 }, { 52122, 10, -4 }, { -27263, 10, -4 }, { -4631, 10, -3 }, { 46169, 10, -4 }, { -60928, 10, -4 } }, y { { 34559, 10, -4 }, { 20822, 10, -4 }, { -35119, 10, -4 }, { 43313, 10, -4 }, { -30594, 10, -4 }, { -32446, 10, -4 }, { -13743, 10, -4 }, { -13793, 10, -4 }, { -3913, 10, -4 }, { -11602, 10, -4 }, { -2205, 10, -3 }, { 7168, 10, -4 }, { -26095, 10, -4 }, { 128, 10, -3 }, { -2343, 10, -3 }, { -13054, 10, -4 }, { 20357, 10, -4 }, { 4271, 10, -4 }, { -4457, 10, -4 }, { 3065, 10, -3 }, { 14564, 10, -4 }, { 9435, 10, -4 }, { -10375, 10, -4 }, { 27755, 10, -4 }, { 17408, 10, -4 }, { -2402, 10, -4 }, { 1149, 10, -3 }, { -193, 10, -4 }, { -8816, 10, -4 }, { 3837, 10, -4 }, { 716, 10, -4 }, { 945, 10, -3 }, { -23201, 10, -4 }, { -8943, 10, -4 }, { -6763, 10, -4 }, { 2277, 10, -3 }, { -5924, 10, -4 }, { 12314, 10, -4 }, { 13992, 10, -4 }, { -21185, 10, -4 }, { 35771, 10, -4 }, { -7182, 10, -4 } }, z { { 3067, 10, -4 }, { -16328, 10, -4 }, { 2871, 10, -4 }, { -2653, 10, -4 }, { -4894, 10, -4 }, { -1096, 10, -4 }, { -849, 10, -3 }, { 12594, 10, -4 }, { -148, 10, -2 }, { -627, 10, -3 }, { -322, 10, -4 }, { -5377, 10, -4 }, { -4218, 10, -4 }, { -10433, 10, -4 }, { 3527, 10, -4 }, { 17902, 10, -4 }, { -8453, 10, -4 }, { 6448, 10, -4 }, { 9428, 10, -4 }, { 298, 10, -4 }, { 15199, 10, -4 }, { 9911, 10, -4 }, { 1068, 10, -4 }, { 12123, 10, -4 }, { 2034, 10, -4 }, { -681, 10, -3 }, { -6327, 10, -4 }, { -23933, 10, -4 }, { -18085, 10, -4 }, { -20792, 10, -4 }, { -9972, 10, -4 }, { -3843, 10, -4 }, { 18802, 10, -4 }, { 28041, 10, -4 }, { 15764, 10, -4 }, { -17635, 10, -4 }, { 8979, 10, -4 }, { 24399, 10, -4 }, { 16446, 10, -4 }, { 579, 10, -4 }, { 18933, 10, -4 }, { -13272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D01E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597856, 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 { 25373, 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 { "10439779 11 17905321827921298385", "10692045 39 11603088428827622285", "11089746 13 18339361868490705518", "11331351 85 17111280819995513387", "12107183 9 18335967758543574418", "12422481 6 17676757730219553598", "12633257 1 15791736321354163207", "12769317 202 18272370901542849880", "12925494 130 18121504557902870553", "13878862 14 18262222327360794167", "13965767 371 18114454678207080372", "14251764 38 18410295796115346705", "14347329 18 17969807266083961620", "14468879 13 18261965161899232195", "14848178 96 18412833503132325656", "17868525 174 18335140831046786514", "18681886 176 18125436419298323922", "19246450 95 18267845346792041480", "20567600 254 18272081734512028328", "20715895 44 18410568487646410912", "21033648 144 18201168744383411159", "21033648 29 17240773818245338871", "21304303 282 17699824496766588686", "21315764 268 18335981978689576613", "21388113 180 18337675337833549544", "21475661 188 18335701667453811200", "21860390 5 18056771935592010166", "23559900 14 18337679615742029370", "2838139 119 18335692858718681663", "3117164 225 18260821618778654754", "325973 47 18411142445612243385", "3298306 158 18272082846470890313", "341906 21 17968384549176117929", "376196 1 18408045108645852875", "437795 96 17766828807787203097", "44317340 157 18340772555463456651", "469060 322 17761798538290616971", "508180 173 18124616188356216034", "550186 83 16009038241394840884", "6086070 43 18342745100572073030", "6608658 132 17118045569822004596", "7808743 9 17620204560752913784", "9981440 41 18260267473608404251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53426, 10, -2 }, { 136, 10, -1 }, { 494, 10, -2 }, { 139, 10, -2 }, { 1162, 10, -2 }, { 111, 10, -2 }, { -13, 10, -2 }, { 1036, 10, -2 }, { 14, 10, -1 }, { -391, 10, -2 }, { -25, 10, -2 }, { 2, 10, -1 }, { 23, 10, -2 }, { 198, 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 { 1120089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 107, 243, 99, 146, 7, 224, 104, 101, 32, 233, 171, 103, 240, 201, 158, 148, 257, 253, 164, 223, 70, 193, 230, 89, 249, 227, 84, 138, 155, 154, 141, 8, 250, 174, 64, 216, 178, 61, 3, 129, 261, 147, 188, 212, 251, 47, 239, 79, 115, 177, 220, 194, 197, 4, 12, 183, 247, 153, 167, 192, 68, 24, 173, 36, 125, 260, 96, 13, 186, 29, 86, 228, 157, 219, 52, 149, 137, 60, 151, 136, 11, 244, 213, 27, 256, 207, 55, 127, 169, 69, 9, 1, 222, 181, 204, 123, 34, 41, 182, 184, 76, 19, 112, 217, 234, 117, 92, 195, 28, 43, 143, 198, 258, 121, 210, 209, 237, 35, 95, 241, 38, 130, 49, 226, 10, 134, 208, 97, 203, 105, 159, 40, 98, 214, 87, 14, 235, 242, 51, 166, 246, 20, 229, 205, 119, 90, 264, 81, 200, 67, 21, 82, 62, 152, 25, 108, 100, 172, 168, 122, 118, 74, 56, 113, 221, 206, 44, 59, 53, 190, 93, 58, 248, 179, 191, 131, 94, 262, 46, 23, 120, 85, 71, 132, 91, 252, 17, 245, 196, 16, 232, 48, 116, 128, 238, 144, 180, 110, 156, 263, 18, 65, 39, 215, 80, 31, 88, 37, 161, 202, 145, 254, 199, 57, 22, 66, 163, 176, 109, 126, 45, 162, 72, 150, 102, 255, 42, 140, 63, 111, 33, 77, 83, 175, 259, 187, 50, 114, 211, 231, 54, 185, 236, 15, 75, 170, 165, 106, 189, 218, 5, 26, 78, 30, 133, 135, 124, 225, 139, 160, 73, 6, 142 } } } } }, 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 -0.18", "10 -0.03", "11 0.12", "12 -0.14", "13 0.77", "14 0.14", "15 0.62", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.18", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 0.18", "3 -0.24", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.57", "7 -0.47", "8 -0.73", "9 0.44" } }, { 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 { 6, 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 { "5", "1 6 acceptor", "1 8 donor", "5 3 7 10 11 13 rings", "6 12 17 18 20 21 24 rings", "6 19 22 23 25 26 27 rings" } } }, count { heavy-atom 27, 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 2 } } }