PC-Compounds ::= { { id { id cid 11260457 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 16, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 7, bottom 17, below 52, parity clockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 16, rbottom 21, parity same, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 34, rbottom 68, parity same, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 70, rbottom 36, parity opposite, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 22159, 10, -4 }, { -13601, 10, -4 }, { -3425, 10, -3 }, { 57279, 10, -4 }, { 5039, 10, -4 }, { -6351, 10, -3 }, { -41106, 10, -4 }, { 34, 10, -1 }, { 1046, 10, -3 }, { 36708, 10, -4 }, { 11771, 10, -4 }, { 2455, 10, -3 }, { 45714, 10, -4 }, { -1523, 10, -4 }, { -10878, 10, -4 }, { -23021, 10, -4 }, { -21901, 10, -4 }, { 25018, 10, -4 }, { 4946, 10, -3 }, { -35574, 10, -4 }, { -10581, 10, -4 }, { 48716, 10, -4 }, { 52289, 10, -4 }, { -635, 10, -4 }, { 4924, 10, -3 }, { -54729, 10, -4 }, { 39086, 10, -4 }, { 5624, 10, -4 }, { 25749, 10, -4 }, { 18836, 10, -4 }, { -57724, 10, -4 }, { 44833, 10, -4 }, { -59446, 10, -4 }, { -58525, 10, -4 }, { -60228, 10, -4 }, { -593, 10, -2 }, { 3227, 10, -3 }, { 9571, 10, -4 }, { 4563, 10, -3 }, { 38476, 10, -4 }, { 12236, 10, -4 }, { 3018, 10, -4 }, { 54557, 10, -4 }, { 43109, 10, -4 }, { -2727, 10, -4 }, { -24661, 10, -4 }, { -31808, 10, -4 }, { -17818, 10, -4 }, { 34393, 10, -4 }, { 16038, 10, -4 }, { 53034, 10, -4 }, { -4256, 10, -3 }, { -18373, 10, -4 }, { -12399, 10, -4 }, { -996, 10, -4 }, { 4521, 10, -3 }, { -34621, 10, -4 }, { -29127, 10, -4 }, { 58629, 10, -4 }, { 45759, 10, -4 }, { -676, 10, -4 }, { 19355, 10, -4 }, { 24761, 10, -4 }, { -5838, 10, -3 }, { 51658, 10, -4 }, { 50382, 10, -4 }, { 3709, 10, -3 }, { -61599, 10, -4 }, { -56368, 10, -4 }, { -62411, 10, -4 }, { -51406, 10, -4 }, { -57057, 10, -4 }, { -6877, 10, -3 } }, y { { 18874, 10, -4 }, { -14908, 10, -4 }, { -26955, 10, -4 }, { -12647, 10, -4 }, { -13145, 10, -4 }, { -15213, 10, -4 }, { -14892, 10, -4 }, { 26912, 10, -4 }, { 27003, 10, -4 }, { 34869, 10, -4 }, { 35157, 10, -4 }, { 43118, 10, -4 }, { 17888, 10, -4 }, { 17901, 10, -4 }, { 15842, 10, -4 }, { 72, 10, -2 }, { -711, 10, -3 }, { 56329, 10, -4 }, { 7324, 10, -4 }, { -1388, 10, -3 }, { 219, 10, -2 }, { -5788, 10, -4 }, { -15894, 10, -4 }, { -16989, 10, -4 }, { -30396, 10, -4 }, { -15474, 10, -4 }, { -35795, 10, -4 }, { -24733, 10, -4 }, { -34143, 10, -4 }, { -26931, 10, -4 }, { -16465, 10, -4 }, { -43516, 10, -4 }, { -5352, 10, -4 }, { 7926, 10, -4 }, { 19112, 10, -4 }, { 32871, 10, -4 }, { 33901, 10, -4 }, { 3392, 10, -3 }, { 41115, 10, -4 }, { 28131, 10, -4 }, { 28456, 10, -4 }, { 41632, 10, -4 }, { 24095, 10, -4 }, { 13112, 10, -4 }, { 12671, 10, -4 }, { 6894, 10, -4 }, { 12217, 10, -4 }, { -7311, 10, -4 }, { 61771, 10, -4 }, { 61984, 10, -4 }, { 10776, 10, -4 }, { -8392, 10, -4 }, { 29534, 10, -4 }, { 14227, 10, -4 }, { 26499, 10, -4 }, { -9396, 10, -4 }, { -15803, 10, -4 }, { -32149, 10, -4 }, { -36036, 10, -4 }, { -31417, 10, -4 }, { -28273, 10, -4 }, { -38421, 10, -4 }, { -23118, 10, -4 }, { -2636, 10, -3 }, { -37213, 10, -4 }, { -52225, 10, -4 }, { -4715, 10, -3 }, { -6283, 10, -4 }, { 9001, 10, -4 }, { 18464, 10, -4 }, { 38493, 10, -4 }, { 32776, 10, -4 }, { 38157, 10, -4 } }, z { { -6481, 10, -4 }, { -695, 10, -3 }, { -21306, 10, -4 }, { 16275, 10, -4 }, { -2051, 10, -3 }, { -8737, 10, -4 }, { -2606, 10, -4 }, { -8038, 10, -4 }, { -4561, 10, -4 }, { 4809, 10, -4 }, { 8423, 10, -4 }, { 8103, 10, -4 }, { -12246, 10, -4 }, { -3814, 10, -4 }, { -133, 10, -2 }, { -10372, 10, -4 }, { -15859, 10, -4 }, { 10279, 10, -4 }, { -2211, 10, -4 }, { -15955, 10, -4 }, { -27066, 10, -4 }, { -4836, 10, -4 }, { 5518, 10, -4 }, { -10414, 10, -4 }, { 2162, 10, -4 }, { -176, 10, -4 }, { 11929, 10, -4 }, { 535, 10, -4 }, { 10825, 10, -4 }, { 338, 10, -4 }, { 14378, 10, -4 }, { 2352, 10, -3 }, { 2167, 10, -3 }, { 16004, 10, -4 }, { 23203, 10, -4 }, { 17469, 10, -4 }, { -16348, 10, -4 }, { -13012, 10, -4 }, { 3586, 10, -4 }, { 13274, 10, -4 }, { 17111, 10, -4 }, { 9743, 10, -4 }, { -14136, 10, -4 }, { -21781, 10, -4 }, { 5671, 10, -4 }, { 484, 10, -4 }, { -14636, 10, -4 }, { -26035, 10, -4 }, { 9867, 10, -4 }, { 12527, 10, -4 }, { 7449, 10, -4 }, { -22361, 10, -4 }, { -27984, 10, -4 }, { -3466, 10, -3 }, { -29574, 10, -4 }, { -14441, 10, -4 }, { 5168, 10, -4 }, { -14877, 10, -4 }, { 2645, 10, -4 }, { -8169, 10, -4 }, { 8632, 10, -4 }, { 18533, 10, -4 }, { -7904, 10, -4 }, { 18738, 10, -4 }, { 29308, 10, -4 }, { 19879, 10, -4 }, { 30359, 10, -4 }, { 32276, 10, -4 }, { 5416, 10, -4 }, { 33836, 10, -4 }, { 22549, 10, -4 }, { 6756, 10, -4 }, { 18924, 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 "00ABD22900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640039, 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 { 45718, 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 { "10674148 151 17986975092813140756", "10675989 125 18125719234805659760", "10838868 217 17979638931989086433", "12107183 9 18272378538158778065", "12422481 6 18412269398149082973", "13512321 179 17843982342647305825", "14004852 214 17482286907052933737", "14784336 7 17553470784789205807", "14904385 45 17825381882385191835", "15684973 49 17489581291067949847", "15776043 110 18340780298798712577", "16112460 7 18197499730470141688", "21591340 35 18054503888328520136", "22122407 14 18340780320458522683", "392239 28 18114179722485095795", "4435113 14 17314247698654533899", "463206 1 17977364063800026748", "513202 73 17894631427279514509", "86090 222 17603305989892667018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70067, 10, -2 }, { 1571, 10, -2 }, { 687, 10, -2 }, { 228, 10, -2 }, { 1695, 10, -2 }, { 463, 10, -2 }, { 6, 10, -2 }, { -567, 10, -2 }, { -915, 10, -2 }, { -87, 10, -1 }, { -326, 10, -2 }, { 235, 10, -2 }, { -25, 10, -2 }, { -401, 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 { 1421347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4028, 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 { 1, 9, 14, 7, 13, 10, 11, 2, 12, 8, 3, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { 66, 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 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }