PC-Compounds ::= { { id { id cid 66257 }, 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 }, element { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 12, 52, 15, 53, 22, 26, 30, 28, 30, 9, 12, 13, 19, 10, 14, 32, 11, 18, 33, 15, 16, 17, 22, 15, 34, 35, 17, 36, 37, 38, 21, 23, 24, 39, 40, 20, 41, 42, 43, 44, 45, 21, 46, 47, 25, 26, 48, 49, 50, 27, 51, 28, 54, 29, 55, 28, 56, 57, 58, 59, 31, 60, 61, 62 }, order { single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 21, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 5, top 29, bottom 22, below 55, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 20973, 10, -4 }, { -22864, 10, -4 }, { 14149, 10, -4 }, { -32289, 10, -4 }, { -51559, 10, -4 }, { 6904, 10, -3 }, { -69548, 10, -4 }, { -9093, 10, -4 }, { -1369, 10, -4 }, { 13025, 10, -4 }, { 20932, 10, -4 }, { -22945, 10, -4 }, { -1525, 10, -4 }, { -10922, 10, -4 }, { 13346, 10, -4 }, { 3612, 10, -3 }, { -24926, 10, -4 }, { 19852, 10, -4 }, { -10627, 10, -4 }, { 34516, 10, -4 }, { 4181, 10, -3 }, { -34238, 10, -4 }, { 3841, 10, -3 }, { 43707, 10, -4 }, { 52343, 10, -4 }, { -48056, 10, -4 }, { 5419, 10, -3 }, { 59329, 10, -4 }, { -58596, 10, -4 }, { -63811, 10, -4 }, { -69374, 10, -4 }, { -597, 10, -4 }, { 1289, 10, -3 }, { -1862, 10, -4 }, { -6486, 10, -4 }, { -9025, 10, -4 }, { -10048, 10, -4 }, { 17904, 10, -4 }, { -31093, 10, -4 }, { -29294, 10, -4 }, { 14675, 10, -4 }, { 19098, 10, -4 }, { -18655, 10, -4 }, { -13055, 10, -4 }, { -1744, 10, -4 }, { 35356, 10, -4 }, { 38967, 10, -4 }, { 36936, 10, -4 }, { 48732, 10, -4 }, { 31861, 10, -4 }, { 40525, 10, -4 }, { -31014, 10, -4 }, { 14488, 10, -4 }, { 56041, 10, -4 }, { -47981, 10, -4 }, { 59209, 10, -4 }, { -60026, 10, -4 }, { -68371, 10, -4 }, { -55726, 10, -4 }, { -70674, 10, -4 }, { -62674, 10, -4 }, { -79128, 10, -4 } }, y { { 3947, 10, -4 }, { 3944, 10, -4 }, { -26171, 10, -4 }, { -22043, 10, -4 }, { 5135, 10, -4 }, { 10647, 10, -4 }, { 13075, 10, -4 }, { -5864, 10, -4 }, { 7394, 10, -4 }, { 5449, 10, -4 }, { -3309, 10, -4 }, { -207, 10, -4 }, { -14155, 10, -4 }, { 15948, 10, -4 }, { -16453, 10, -4 }, { -4942, 10, -4 }, { 12122, 10, -4 }, { 19091, 10, -4 }, { -13922, 10, -4 }, { 17668, 10, -4 }, { 912, 10, -3 }, { -10027, 10, -4 }, { -13047, 10, -4 }, { -12245, 10, -4 }, { 14064, 10, -4 }, { -4465, 10, -4 }, { -7371, 10, -4 }, { 613, 10, -3 }, { -15388, 10, -4 }, { 11055, 10, -4 }, { 1482, 10, -3 }, { 12368, 10, -4 }, { 46, 10, -3 }, { -9046, 10, -4 }, { -23837, 10, -4 }, { 26653, 10, -4 }, { 13674, 10, -4 }, { -20944, 10, -4 }, { 10234, 10, -4 }, { 20576, 10, -4 }, { 24708, 10, -4 }, { 25093, 10, -4 }, { -9987, 10, -4 }, { -24416, 10, -4 }, { -13813, 10, -4 }, { 13229, 10, -4 }, { 27666, 10, -4 }, { -23798, 10, -4 }, { -11903, 10, -4 }, { -9914, 10, -4 }, { -22359, 10, -4 }, { 8961, 10, -4 }, { -21704, 10, -4 }, { 24108, 10, -4 }, { 0, 10, 0 }, { -13203, 10, -4 }, { -1941, 10, -3 }, { -11871, 10, -4 }, { -23689, 10, -4 }, { 5855, 10, -4 }, { 21908, 10, -4 }, { 19585, 10, -4 } }, z { { -12285, 10, -4 }, { -14838, 10, -4 }, { 6286, 10, -4 }, { -2226, 10, -4 }, { -7057, 10, -4 }, { -17183, 10, -4 }, { 5069, 10, -4 }, { 3003, 10, -4 }, { 4825, 10, -4 }, { 9842, 10, -4 }, { -474, 10, -4 }, { -121, 10, -3 }, { -7563, 10, -4 }, { 13106, 10, -4 }, { -4012, 10, -4 }, { 3552, 10, -4 }, { 7908, 10, -4 }, { 11945, 10, -4 }, { 16214, 10, -4 }, { 15846, 10, -4 }, { 58, 10, -2 }, { -371, 10, -4 }, { 16519, 10, -4 }, { -7438, 10, -4 }, { -892, 10, -4 }, { 2779, 10, -4 }, { -14147, 10, -4 }, { -11209, 10, -4 }, { 2699, 10, -4 }, { -5546, 10, -4 }, { -18943, 10, -4 }, { -4982, 10, -4 }, { 19573, 10, -4 }, { -17266, 10, -4 }, { -8934, 10, -4 }, { 11822, 10, -4 }, { 23793, 10, -4 }, { -12903, 10, -4 }, { 16731, 10, -4 }, { 2472, 10, -4 }, { 19811, 10, -4 }, { 278, 10, -3 }, { 22553, 10, -4 }, { 14222, 10, -4 }, { 22521, 10, -4 }, { 25831, 10, -4 }, { 16576, 10, -4 }, { 15029, 10, -4 }, { 20098, 10, -4 }, { 24701, 10, -4 }, { -987, 10, -3 }, { -16569, 10, -4 }, { 14873, 10, -4 }, { 882, 10, -4 }, { 1276, 10, -3 }, { -21779, 10, -4 }, { -7401, 10, -4 }, { 6128, 10, -4 }, { 925, 10, -3 }, { -25057, 10, -4 }, { -23873, 10, -4 }, { -17614, 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 "000102D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1060434, 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 { 55923, 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 { "10 15 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"openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.34", "11 0.34", "12 0.34", "15 0.28", "16 0.28", "2 -0.68", "20 0.14", "21 -0.28", "22 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "30 0.66", "31 0.06", "4 -0.57", "5 -0.43", "51 0.15", "52 0.4", "53 0.4", "54 0.15", "56 0.15", "6 -0.57", "7 -0.57" } }, { 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 { 54, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 12 14 17 rings", "6 10 11 16 18 20 21 rings", "6 16 21 24 25 27 28 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 31, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }