PC-Compounds ::= { { id { id cid 70564501 }, 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 { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26 }, aid2 { 9, 10, 49, 14, 51, 20, 27, 7, 10, 12, 17, 8, 11, 28, 9, 16, 29, 14, 15, 13, 20, 13, 30, 31, 14, 32, 33, 21, 34, 35, 19, 22, 23, 18, 36, 37, 38, 39, 40, 19, 41, 42, 24, 25, 43, 44, 45, 46, 47, 48, 26, 50, 27, 52, 53, 54, 55, 27, 56 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 6, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 11, bottom 21, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 9, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 19, bottom 22, below 23, parity clockwise, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 11582, 10, -4 }, { -32878, 10, -4 }, { 7996, 10, -4 }, { -55095, 10, -4 }, { 60375, 10, -4 }, { -20225, 10, -4 }, { -11916, 10, -4 }, { 1986, 10, -4 }, { 10131, 10, -4 }, { -33498, 10, -4 }, { -21411, 10, -4 }, { -12574, 10, -4 }, { -35546, 10, -4 }, { 1777, 10, -4 }, { 2478, 10, -3 }, { 9437, 10, -4 }, { -22611, 10, -4 }, { 23447, 10, -4 }, { 31117, 10, -4 }, { -45236, 10, -4 }, { -42534, 10, -4 }, { 24682, 10, -4 }, { 33343, 10, -4 }, { 4252, 10, -3 }, { -44371, 10, -4 }, { 44691, 10, -4 }, { 50033, 10, -4 }, { -1016, 10, -3 }, { 776, 10, -4 }, { -20858, 10, -4 }, { -18888, 10, -4 }, { -11994, 10, -4 }, { -17749, 10, -4 }, { -41466, 10, -4 }, { 1382, 10, -4 }, { 3908, 10, -4 }, { 10048, 10, -4 }, { -28319, 10, -4 }, { -13308, 10, -4 }, { -28165, 10, -4 }, { 22925, 10, -4 }, { 28476, 10, -4 }, { -3659, 10, -3 }, { -44209, 10, -4 }, { -52278, 10, -4 }, { 18353, 10, -4 }, { 34779, 10, -4 }, { 21073, 10, -4 }, { -26965, 10, -4 }, { 30349, 10, -4 }, { 2888, 10, -4 }, { 46569, 10, -4 }, { -3951, 10, -3 }, { -39163, 10, -4 }, { -54533, 10, -4 }, { 50335, 10, -4 } }, y { { 2139, 10, -4 }, { 2447, 10, -4 }, { 27458, 10, -4 }, { 311, 10, -3 }, { -1651, 10, -4 }, { 3354, 10, -4 }, { -913, 10, -3 }, { -9262, 10, -4 }, { 3367, 10, -4 }, { -154, 10, -4 }, { -20787, 10, -4 }, { 15567, 10, -4 }, { -15243, 10, -4 }, { 16377, 10, -4 }, { 3358, 10, -4 }, { -22282, 10, -4 }, { 4904, 10, -4 }, { -2245, 10, -3 }, { -10264, 10, -4 }, { 8142, 10, -4 }, { -23283, 10, -4 }, { 5394, 10, -4 }, { 14681, 10, -4 }, { -11784, 10, -4 }, { 22932, 10, -4 }, { 13237, 10, -4 }, { -179, 10, -4 }, { -9187, 10, -4 }, { -8986, 10, -4 }, { -23861, 10, -4 }, { -29532, 10, -4 }, { 15419, 10, -4 }, { 24893, 10, -4 }, { -16471, 10, -4 }, { 18738, 10, -4 }, { -30916, 10, -4 }, { -23554, 10, -4 }, { -341, 10, -3 }, { 5517, 10, -4 }, { 14074, 10, -4 }, { -22763, 10, -4 }, { -31704, 10, -4 }, { -23757, 10, -4 }, { -33578, 10, -4 }, { -18926, 10, -4 }, { -1836, 10, -4 }, { 439, 10, -3 }, { 15375, 10, -4 }, { -4011, 10, -4 }, { 24877, 10, -4 }, { 3543, 10, -3 }, { -21593, 10, -4 }, { 27979, 10, -4 }, { 25158, 10, -4 }, { 26891, 10, -4 }, { 2183, 10, -3 } }, z { { 12419, 10, -4 }, { 18181, 10, -4 }, { 3047, 10, -4 }, { -538, 10, -3 }, { 14423, 10, -4 }, { -3084, 10, -4 }, { 604, 10, -4 }, { -5913, 10, -4 }, { -1263, 10, -4 }, { 4209, 10, -4 }, { -2202, 10, -4 }, { 2179, 10, -4 }, { 972, 10, -4 }, { -3438, 10, -4 }, { -7299, 10, -4 }, { -2553, 10, -4 }, { -1836, 10, -3 }, { -852, 10, -3 }, { -4083, 10, -4 }, { -14, 10, -4 }, { 11897, 10, -4 }, { -22635, 10, -4 }, { -1785, 10, -4 }, { 2843, 10, -4 }, { 2625, 10, -4 }, { 5127, 10, -4 }, { 8002, 10, -4 }, { 11471, 10, -4 }, { -16792, 10, -4 }, { -12712, 10, -4 }, { 389, 10, -3 }, { 13143, 10, -4 }, { -29, 10, -3 }, { -8193, 10, -4 }, { -14114, 10, -4 }, { -6433, 10, -4 }, { 8335, 10, -4 }, { -22604, 10, -4 }, { -24064, 10, -4 }, { -20575, 10, -4 }, { -19462, 10, -4 }, { -5457, 10, -4 }, { 21076, 10, -4 }, { 8551, 10, -4 }, { 14322, 10, -4 }, { -27859, 10, -4 }, { -26825, 10, -4 }, { -2538, 10, -3 }, { 22368, 10, -4 }, { -4057, 10, -4 }, { 833, 10, -4 }, { 5102, 10, -4 }, { -574, 10, -3 }, { 11957, 10, -4 }, { 3589, 10, -4 }, { 8561, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434BA9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965668, 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 { 50846, 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 { "10366900 7 11959720573466080319", "10863032 1 18410866442818603639", "10906281 52 18336281084586333696", "11132069 177 18409173203127281775", "11370993 70 18412826867434421839", "11405975 8 18113904853067196929", "12236239 1 17967534597424909860", "12403259 415 18201720712801457688", "12403814 3 17821446863676377605", "12422481 6 18336541617181112026", "12507557 5 18413107286059836643", "12553582 1 18268732587290881565", "12633257 1 17240204339166251918", "12788726 201 17988938772818912496", "13140716 1 18339922748132311312", "13224815 77 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label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.34", "10 0.34", "14 0.28", "15 0.28", "18 0.14", "19 -0.28", "2 -0.68", "20 0.45", "23 -0.29", "24 -0.14", "25 0.06", "26 -0.14", "27 0.54", "3 -0.68", "4 -0.57", "49 0.4", "5 -0.57", "50 0.15", "51 0.4", "52 0.15", "56 0.15", "9 0.34" } }, { 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 { 24, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 6 7 10 11 13 rings", "6 15 19 23 24 26 27 rings", "6 6 7 8 9 12 14 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }