PC-Compounds ::= { { id { id cid 40490646 }, 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 }, element { 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 36, 23, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 35, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 4, below 28, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 35, parity same, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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 }, conformers { { x { { -32934, 10, -4 }, { -28488, 10, -4 }, { -14147, 10, -4 }, { -42749, 10, -4 }, { -29352, 10, -4 }, { -42311, 10, -4 }, { -23605, 10, -4 }, { -55989, 10, -4 }, { -10197, 10, -4 }, { 1432, 10, -4 }, { 8398, 10, -4 }, { 19316, 10, -4 }, { 2538, 10, -4 }, { -55, 10, -2 }, { 32949, 10, -4 }, { 10414, 10, -4 }, { 40845, 10, -4 }, { 4214, 10, -3 }, { 29985, 10, -4 }, { 22005, 10, -4 }, { 48588, 10, -4 }, { 43781, 10, -4 }, { -1712, 10, -3 }, { -50317, 10, -4 }, { -45836, 10, -4 }, { -30699, 10, -4 }, { -22064, 10, -4 }, { -39113, 10, -4 }, { -30494, 10, -4 }, { -23233, 10, -4 }, { -59273, 10, -4 }, { -63514, 10, -4 }, { -5555, 10, -3 }, { -10038, 10, -4 }, { 10671, 10, -4 }, { -32729, 10, -4 }, { 9104, 10, -4 }, { 9948, 10, -4 }, { 18661, 10, -4 }, { 17665, 10, -4 }, { -7113, 10, -4 }, { 7137, 10, -4 }, { -713, 10, -3 }, { -6088, 10, -4 }, { 35711, 10, -4 }, { 5976, 10, -4 }, { 4509, 10, -3 }, { 30438, 10, -4 }, { 51729, 10, -4 }, { 3112, 10, -3 }, { 24711, 10, -4 }, { 26137, 10, -4 }, { 5878, 10, -3 }, { 50233, 10, -4 } }, y { { -1263, 10, -4 }, { -2878, 10, -3 }, { -30032, 10, -4 }, { 6839, 10, -4 }, { 9582, 10, -4 }, { 8106, 10, -4 }, { 23616, 10, -4 }, { 5328, 10, -4 }, { 25524, 10, -4 }, { 22957, 10, -4 }, { -26387, 10, -4 }, { -24296, 10, -4 }, { 17878, 10, -4 }, { -26143, 10, -4 }, { -24953, 10, -4 }, { 27238, 10, -4 }, { -1174, 10, -4 }, { -1519, 10, -3 }, { 11989, 10, -4 }, { 2469, 10, -3 }, { 8575, 10, -4 }, { 14462, 10, -4 }, { -28567, 10, -4 }, { 13678, 10, -4 }, { -3344, 10, -4 }, { 7889, 10, -4 }, { 2112, 10, -4 }, { 18137, 10, -4 }, { 3093, 10, -3 }, { 26277, 10, -4 }, { -4885, 10, -4 }, { 12341, 10, -4 }, { 6176, 10, -4 }, { 2895, 10, -3 }, { 24413, 10, -4 }, { -159, 10, -4 }, { -18571, 10, -4 }, { -35978, 10, -4 }, { -32175, 10, -4 }, { -14817, 10, -4 }, { 16193, 10, -4 }, { 7973, 10, -4 }, { -16444, 10, -4 }, { -33815, 10, -4 }, { -34603, 10, -4 }, { 37059, 10, -4 }, { -889, 10, -4 }, { 2002, 10, -4 }, { -17809, 10, -4 }, { 8406, 10, -4 }, { 3954, 10, -4 }, { 32648, 10, -4 }, { 10798, 10, -4 }, { 21268, 10, -4 } }, z { { -12735, 10, -4 }, { 2381, 10, -4 }, { -15338, 10, -4 }, { 7736, 10, -4 }, { 14737, 10, -4 }, { -7527, 10, -4 }, { 12587, 10, -4 }, { -13637, 10, -4 }, { 19052, 10, -4 }, { 12885, 10, -4 }, { 23, 10, -3 }, { 10758, 10, -4 }, { -1179, 10, -4 }, { 6514, 10, -4 }, { 4517, 10, -4 }, { -9877, 10, -4 }, { 9194, 10, -4 }, { 4001, 10, -4 }, { -15597, 10, -4 }, { -16154, 10, -4 }, { 84, 10, -3 }, { -10216, 10, -4 }, { -317, 10, -3 }, { 11769, 10, -4 }, { 10428, 10, -4 }, { 255, 10, -2 }, { 11382, 10, -4 }, { -10499, 10, -4 }, { 17013, 10, -4 }, { 1992, 10, -4 }, { -11416, 10, -4 }, { -9909, 10, -4 }, { -24549, 10, -4 }, { 29362, 10, -4 }, { 18435, 10, -4 }, { -22393, 10, -4 }, { -7444, 10, -4 }, { -4878, 10, -4 }, { 18361, 10, -4 }, { 15973, 10, -4 }, { -6023, 10, -4 }, { -624, 10, -4 }, { 11355, 10, -4 }, { 14337, 10, -4 }, { 298, 10, -4 }, { -11461, 10, -4 }, { 19311, 10, -4 }, { 10296, 10, -4 }, { -467, 10, -4 }, { -25915, 10, -4 }, { -10474, 10, -4 }, { -22338, 10, -4 }, { 3904, 10, -4 }, { -15719, 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 "0269D69600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 179492, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35576, 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 { "10708813 3 18336553715961481916", "11118852 30 18129665175614923652", "11513181 2 17700979838151648766", "12712778 12 18197765799150722024", "12788726 201 17988648466951298617", "13947920 75 18130514089255456540", "14117953 113 17616529562646616044", "14295343 760 15050015759340323333", "14464042 87 18272646823010743365", "14840074 17 18338245855703709633", "15297060 5 17917157112938283298", "17138139 8 18200020880029271164", "20645477 70 17604448344109772824", "21315764 371 17988638554520025928", "3052486 1 18267016336003337352", "463206 1 18411141328872663273", "6287921 2 17697608692471910767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 1002, 10, -2 }, { 463, 10, -2 }, { 173, 10, -2 }, { 246, 10, -2 }, { 26, 10, -1 }, { -3, 10, -2 }, { -127, 10, -2 }, { -197, 10, -2 }, { -58, 10, -2 }, { 5, 10, -2 }, { 68, 10, -2 }, { -97, 10, -2 }, { -232, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 863418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 67, 34, 75, 12, 22, 49, 59, 90, 87, 28, 65, 23, 51, 18, 55, 72, 46, 78, 41, 83, 79, 84, 89, 5, 17, 24, 29, 61, 80, 38, 16, 4, 92, 39, 47, 7, 86, 50, 21, 74, 76, 71, 56, 58, 19, 33, 81, 42, 3, 63, 70, 27, 30, 45, 8, 13, 60, 54, 66, 44, 93, 68, 10, 82, 62, 91, 52, 57, 14, 6, 64, 25, 85, 26, 9, 32, 15, 20, 37, 88, 53, 35, 31, 77, 69, 1, 43, 73, 48, 36, 40, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 -0.11", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.9", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.91", "3 -0.9", "34 0.15", "35 0.15", "36 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.28", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe", "4 4 5 7 9 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }