PC-Compound ::= { id { id cid 5328760 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 16, 30, 17, 31, 18, 32, 9, 20, 33, 22, 9, 12, 14, 10, 13, 15, 11, 11, 23, 22, 16, 24, 17, 25, 19, 26, 21, 27, 18, 20, 19, 28, 21, 29 }, order { single, single, single, single, single, single, double, single, single, triple, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 23, right 11, rtop 9, rbottom 22, 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 }, conformers { { x { { 48427, 10, -4 }, { -50129, 10, -4 }, { 61362, 10, -4 }, { 11871, 10, -4 }, { -63556, 10, -4 }, { 47, 10, -3 }, { 24989, 10, -4 }, { -25613, 10, -4 }, { 11973, 10, -4 }, { -12321, 10, -4 }, { -575, 10, -4 }, { 30573, 10, -4 }, { -31619, 10, -4 }, { 31277, 10, -4 }, { -32351, 10, -4 }, { 42864, 10, -4 }, { -44363, 10, -4 }, { 49359, 10, -4 }, { 43565, 10, -4 }, { -51101, 10, -4 }, { -45093, 10, -4 }, { -12, 10, -4 }, { -12452, 10, -4 }, { 2552, 10, -3 }, { -2644, 10, -3 }, { 26825, 10, -4 }, { -27804, 10, -4 }, { 48517, 10, -4 }, { -5023, 10, -3 }, { 56893, 10, -4 }, { -58908, 10, -4 }, { 64343, 10, -4 }, { -66649, 10, -4 } }, y { { -21432, 10, -4 }, { -20598, 10, -4 }, { -6714, 10, -4 }, { 17895, 10, -4 }, { -5155, 10, -4 }, { -10046, 10, -4 }, { 5958, 10, -4 }, { 5839, 10, -4 }, { 10543, 10, -4 }, { 9728, 10, -4 }, { 5824, 10, -4 }, { -5674, 10, -4 }, { -5639, 10, -4 }, { 13421, 10, -4 }, { 13585, 10, -4 }, { -9989, 10, -4 }, { -9371, 10, -4 }, { -26, 10, -2 }, { 9106, 10, -4 }, { -1623, 10, -4 }, { 9854, 10, -4 }, { -2913, 10, -4 }, { 16244, 10, -4 }, { -11431, 10, -4 }, { -1174, 10, -3 }, { 22549, 10, -4 }, { 22561, 10, -4 }, { 14959, 10, -4 }, { 15981, 10, -4 }, { -22899, 10, -4 }, { -21655, 10, -4 }, { -376, 10, -4 }, { 1363, 10, -4 } }, z { { 876, 10, -3 }, { 9604, 10, -4 }, { -10945, 10, -4 }, { 19025, 10, -4 }, { -9205, 10, -4 }, { -17914, 10, -4 }, { 3904, 10, -4 }, { 3574, 10, -4 }, { 9202, 10, -4 }, { 8017, 10, -4 }, { 2494, 10, -4 }, { 8888, 10, -4 }, { 8747, 10, -4 }, { -5899, 10, -4 }, { -5869, 10, -4 }, { 3899, 10, -4 }, { 4475, 10, -4 }, { -599, 10, -3 }, { -10888, 10, -4 }, { -4967, 10, -4 }, { -1014, 10, -3 }, { -8772, 10, -4 }, { 1673, 10, -3 }, { 16597, 10, -4 }, { 16119, 10, -4 }, { -9753, 10, -4 }, { -9993, 10, -4 }, { -1859, 10, -3 }, { -175, 10, -2 }, { 4194, 10, -4 }, { 5544, 10, -4 }, { -17694, 10, -4 }, { -15728, 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 "00514F7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647469, 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 { 40606, 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 { "10498660 4 13334746725772145920", "10670039 82 12396572963364274894", "11543360 7 17894633672887845248", "11796584 16 18408324371671740291", "12107183 9 17320406904857997753", "12236239 1 18341055134236206396", "12596602 18 14476957887180654455", "12616971 3 16630518579561573165", "12633257 1 17489032660075848247", "13167823 11 18186518808626297307", "13631057 29 13118582808877622177", "13668630 136 18131355210627880670", "13862211 1 17489590056129952606", "14251764 18 14836118858705593638", "14528608 73 16950285130555594084", "14573314 32 17749107785665576653", "14849402 71 13110660780423433842", "15183329 4 17967250875367945993", "15188451 53 15123498229879261141", "15348495 7 12391505399479650350", "15788980 27 18343299267116452573", "17349148 13 17203614795543614509", "17834072 33 17749108902346608516", "17844677 252 18333456447367123333", "17870717 6 18260267452170074459", "1813 80 16702030780918725760", "18222031 100 17704069603206350712", "200 152 18412543193371028817", "20028762 73 16486683770897388255", "20369508 70 18131345328451587856", "20645477 70 18113898222133720090", "21150785 3 15936414468036490043", "21682296 61 17416980434483602398", "221357 26 17822005402392976525", "23402539 116 18335978688924463133", "23522609 53 18126032501325760057", "23557571 272 18335981987559677389", "23559900 14 18187079602801691017", "29717793 49 18261109651616109244", "3004659 81 18113615643498179082", "34797466 226 17822300114368845741", "351380 3 17632859724127620060", "465052 167 18202007663149353167", "5104073 3 18131070424268412577", "542803 24 16660360377184653901", "59755656 520 18260267401047432513", "633830 44 15430043162123723284", "7495541 125 18342176708282911001", "8863177 126 18199187480692125219", "960060 61 17531250539317387658", "9841814 1 17632572777874589728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 141, 10, -1 }, { 163, 10, -2 }, { 136, 10, -2 }, { 268, 10, -2 }, { 41, 10, -2 }, { 1, 10, -2 }, { 472, 10, -2 }, { -363, 10, -2 }, { -12, 10, -2 }, { 31, 10, -2 }, { -31, 10, -2 }, { -15, 10, -2 }, { 26, 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 { 911389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 120, 64, 110, 48, 21, 65, 42, 115, 92, 2, 86, 121, 18, 108, 58, 118, 101, 49, 24, 124, 78, 98, 114, 40, 90, 60, 62, 22, 126, 113, 96, 3, 89, 47, 99, 117, 37, 23, 82, 61, 106, 85, 127, 16, 56, 46, 74, 4, 17, 26, 125, 57, 88, 39, 53, 94, 52, 103, 20, 95, 122, 75, 70, 41, 25, 116, 128, 111, 79, 59, 73, 63, 109, 104, 119, 80, 45, 100, 76, 51, 123, 87, 14, 38, 54, 44, 69, 91, 15, 8, 93, 27, 71, 43, 55, 77, 112, 12, 28, 13, 7, 19, 50, 97, 107, 81, 105, 11, 34, 68, 6, 32, 72, 10, 33, 36, 5, 66, 31, 83, 30, 67, 35, 9, 84, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.53", "10 -0.18", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.49", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.57", "5 -0.53", "6 -0.56", "7 0.09", "8 0.03", "9 0.47" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 7 12 14 16 18 19 rings", "6 8 13 15 17 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 264 } }