PC-Compounds ::= { { id { id cid 52921901 }, 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, 54, 55, 56 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 13, 43, 24, 56, 24, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 37, 38, 39, 40, 16, 41, 42, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 11, below 37, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 13, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, rbottom 53, parity same, type planar } }, 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, 54, 55, 56 }, conformers { { x { { 29608, 10, -4 }, { 1333, 10, -4 }, { -5304, 10, -4 }, { 1482, 10, -4 }, { 33406, 10, -4 }, { 19304, 10, -4 }, { 42613, 10, -4 }, { 40865, 10, -4 }, { 8775, 10, -4 }, { 43861, 10, -4 }, { 6141, 10, -4 }, { 41674, 10, -4 }, { -4718, 10, -4 }, { 44205, 10, -4 }, { -14487, 10, -4 }, { -27701, 10, -4 }, { -38106, 10, -4 }, { -37817, 10, -4 }, { -3356, 10, -3 }, { -31629, 10, -4 }, { -48394, 10, -4 }, { -4659, 10, -3 }, { -18502, 10, -4 }, { -6457, 10, -4 }, { 36059, 10, -4 }, { 15887, 10, -4 }, { 41076, 10, -4 }, { 52958, 10, -4 }, { 30594, 10, -4 }, { 47537, 10, -4 }, { 2744, 10, -4 }, { 54211, 10, -4 }, { 37376, 10, -4 }, { 12135, 10, -4 }, { 48303, 10, -4 }, { 31387, 10, -4 }, { -10011, 10, -4 }, { 42607, 10, -4 }, { 54499, 10, -4 }, { 37469, 10, -4 }, { -10371, 10, -4 }, { -15918, 10, -4 }, { 7313, 10, -4 }, { -28682, 10, -4 }, { -47207, 10, -4 }, { -40192, 10, -4 }, { -27959, 10, -4 }, { -33701, 10, -4 }, { -25079, 10, -4 }, { -39915, 10, -4 }, { -31965, 10, -4 }, { -58674, 10, -4 }, { -55522, 10, -4 }, { -18242, 10, -4 }, { -17573, 10, -4 }, { 2568, 10, -4 } }, y { { -17736, 10, -4 }, { -31855, 10, -4 }, { 20626, 10, -4 }, { 24196, 10, -4 }, { -11412, 10, -4 }, { -10824, 10, -4 }, { 84, 10, -4 }, { 10736, 10, -4 }, { -1789, 10, -3 }, { 5304, 10, -4 }, { -16389, 10, -4 }, { 15979, 10, -4 }, { -23833, 10, -4 }, { 10637, 10, -4 }, { -1406, 10, -3 }, { -2061, 10, -3 }, { -20632, 10, -4 }, { -14101, 10, -4 }, { 16704, 10, -4 }, { 27644, 10, -4 }, { -353, 10, -3 }, { 952, 10, -3 }, { 35219, 10, -4 }, { 26222, 10, -4 }, { -18002, 10, -4 }, { -1488, 10, -4 }, { 4939, 10, -4 }, { -3549, 10, -4 }, { 14578, 10, -4 }, { 19164, 10, -4 }, { -24835, 10, -4 }, { 1703, 10, -4 }, { -3239, 10, -4 }, { -945, 10, -3 }, { 24504, 10, -4 }, { 19734, 10, -4 }, { -3057, 10, -3 }, { 18448, 10, -4 }, { 7053, 10, -4 }, { 2327, 10, -4 }, { -1053, 10, -3 }, { -5049, 10, -4 }, { -38147, 10, -4 }, { -25776, 10, -4 }, { -25799, 10, -4 }, { -21893, 10, -4 }, { -10539, 10, -4 }, { 21261, 10, -4 }, { 9828, 10, -4 }, { 34817, 10, -4 }, { 23164, 10, -4 }, { -6963, 10, -4 }, { 15704, 10, -4 }, { 40039, 10, -4 }, { 43174, 10, -4 }, { 14808, 10, -4 } }, z { { -27305, 10, -4 }, { 17855, 10, -4 }, { 11739, 10, -4 }, { -9656, 10, -4 }, { -15015, 10, -4 }, { -20126, 10, -4 }, { -16618, 10, -4 }, { -5591, 10, -4 }, { -12621, 10, -4 }, { 8385, 10, -4 }, { 453, 10, -4 }, { 19107, 10, -4 }, { 7711, 10, -4 }, { 32867, 10, -4 }, { 14365, 10, -4 }, { 17325, 10, -4 }, { 8856, 10, -4 }, { -4647, 10, -4 }, { -10498, 10, -4 }, { 56, 10, -4 }, { -5886, 10, -4 }, { -8455, 10, -4 }, { -1741, 10, -4 }, { -561, 10, -4 }, { -6859, 10, -4 }, { -24471, 10, -4 }, { -26337, 10, -4 }, { -16552, 10, -4 }, { -59, 10, -2 }, { -7756, 10, -4 }, { -18414, 10, -4 }, { 8787, 10, -4 }, { 10613, 10, -4 }, { 6304, 10, -4 }, { 17219, 10, -4 }, { 18523, 10, -4 }, { 862, 10, -4 }, { 40368, 10, -4 }, { 33905, 10, -4 }, { 35207, 10, -4 }, { 23918, 10, -4 }, { 8319, 10, -4 }, { 13464, 10, -4 }, { 26836, 10, -4 }, { 11805, 10, -4 }, { -12017, 10, -4 }, { -7618, 10, -4 }, { -20475, 10, -4 }, { -10378, 10, -4 }, { -476, 10, -4 }, { 1007, 10, -3 }, { -4786, 10, -4 }, { -9206, 10, -4 }, { -11582, 10, -4 }, { 5735, 10, -4 }, { 12389, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327862D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 139409, 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 { 4573, 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 { "108634 29 18410022013456322174", "11112241 14 17488728103739518385", "11725454 13 18201148949269677058", "12712778 12 17969208100549425945", "12788726 201 18115318915605447632", "13034934 17 17987508372303597496", "13165053 103 16768206925005472062", "13402501 40 18341047509899291573", "13617811 41 18042123168557598613", "14123250 116 18048613516622383389", "14251757 17 18272935994410579953", "14251764 3 17988348377712596504", "14251764 38 18411141312019776476", "14904385 31 17844514716623246432", "14931854 50 18261116215122768871", "15629462 23 16767907805954753854", "161222 619 17629748231203269528", "17357779 13 18271260377291801111", "20429585 67 17918274255649142153", "22121540 332 17762653627687868393", "23557571 272 18410022038941289054", "23559900 14 18335712598388751182", "238 59 17417529121314538132", "238918 7 18200861976686731240", "3052486 1 18113344110879965940", "328310 1195 17917427584398321350", "341906 21 18113903788047377710", "3493558 16 17902202565036566978", "469060 322 17098658714829453563", "574716 61 15554449616987622640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1034, 10, -2 }, { 406, 10, -2 }, { 253, 10, -2 }, { 229, 10, -2 }, { 159, 10, -2 }, { 77, 10, -2 }, { 213, 10, -2 }, { 51, 10, -2 }, { -284, 10, -2 }, { 67, 10, -2 }, { 383, 10, -2 }, { -8, 10, -1 }, { 332, 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 { 903435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 185, 69, 141, 24, 158, 56, 263, 8, 18, 193, 237, 63, 208, 35, 255, 164, 187, 188, 260, 3, 216, 108, 42, 21, 197, 109, 145, 128, 37, 14, 38, 89, 84, 226, 142, 225, 75, 79, 22, 234, 256, 72, 11, 45, 76, 229, 119, 94, 83, 92, 12, 205, 48, 52, 6, 111, 262, 195, 162, 44, 171, 230, 261, 246, 26, 251, 88, 161, 5, 80, 16, 157, 214, 87, 28, 239, 99, 233, 27, 36, 182, 68, 97, 70, 81, 241, 227, 204, 60, 82, 129, 192, 135, 30, 114, 198, 40, 245, 116, 95, 228, 155, 165, 172, 189, 211, 217, 9, 125, 113, 200, 2, 64, 160, 133, 123, 96, 175, 238, 15, 244, 66, 34, 176, 156, 120, 74, 78, 232, 20, 17, 98, 210, 252, 103, 46, 178, 186, 140, 151, 32, 41, 115, 90, 130, 163, 236, 118, 166, 7, 196, 73, 242, 126, 58, 139, 33, 124, 169, 50, 148, 250, 235, 62, 191, 107, 249, 184, 67, 243, 221, 55, 215, 112, 10, 86, 144, 47, 29, 19, 258, 154, 57, 247, 173, 102, 49, 101, 143, 220, 218, 121, 219, 127, 137, 209, 212, 138, 39, 23, 264, 147, 53, 106, 222, 259, 180, 104, 132, 223, 190, 110, 207, 153, 4, 194, 248, 71, 170, 159, 199, 61, 65, 105, 224, 202, 85, 213, 136, 131, 43, 174, 91, 100, 150, 203, 179, 31, 77, 206, 51, 254, 54, 167, 149, 146, 231, 240, 183, 122, 257, 181, 117, 177, 25, 168, 13, 253, 201, 152, 134, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "11 -0.29", "13 0.42", "15 0.14", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "31 0.15", "34 0.15", "4 -0.57", "43 0.4", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "53 0.15", "56 0.5", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "4 7 8 10 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }