PC-Compounds ::= { { id { id cid 64311945 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 33, 9, 6, 8, 9, 5, 6, 22, 23, 7, 24, 25, 26, 8, 11, 12, 10, 13, 27, 28, 14, 29, 15, 30, 16, 31, 32, 15, 34, 35, 17, 18, 19, 36, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 24, parity any, 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 }, conformers { { x { { 35308, 10, -4 }, { 385, 10, -4 }, { 11489, 10, -4 }, { 23603, 10, -4 }, { 3563, 10, -3 }, { 10977, 10, -4 }, { 35762, 10, -4 }, { 24123, 10, -4 }, { 213, 10, -4 }, { -13239, 10, -4 }, { 47995, 10, -4 }, { 25277, 10, -4 }, { -23623, 10, -4 }, { 48879, 10, -4 }, { 37507, 10, -4 }, { -37356, 10, -4 }, { -46364, 10, -4 }, { -4104, 10, -3 }, { -59056, 10, -4 }, { -53731, 10, -4 }, { -6274, 10, -3 }, { 2489, 10, -3 }, { 22564, 10, -4 }, { 44796, 10, -4 }, { 2455, 10, -4 }, { 9241, 10, -4 }, { -1251, 10, -3 }, { -16153, 10, -4 }, { 5693, 10, -3 }, { 16675, 10, -4 }, { -20406, 10, -4 }, { -24409, 10, -4 }, { 35407, 10, -4 }, { 58362, 10, -4 }, { 38061, 10, -4 }, { -43602, 10, -4 }, { -34102, 10, -4 }, { -66068, 10, -4 }, { -56598, 10, -4 }, { -72621, 10, -4 } }, y { { -25363, 10, -4 }, { 16734, 10, -4 }, { -2024, 10, -4 }, { -22968, 10, -4 }, { -18839, 10, -4 }, { -16758, 10, -4 }, { -3959, 10, -4 }, { 3999, 10, -4 }, { 5613, 10, -4 }, { -699, 10, -4 }, { 1905, 10, -4 }, { 17707, 10, -4 }, { 10026, 10, -4 }, { 15524, 10, -4 }, { 23402, 10, -4 }, { 4442, 10, -4 }, { 243, 10, -3 }, { 1295, 10, -4 }, { -2729, 10, -4 }, { -3864, 10, -4 }, { -5875, 10, -4 }, { -19622, 10, -4 }, { -33878, 10, -4 }, { -21917, 10, -4 }, { -20154, 10, -4 }, { -19986, 10, -4 }, { -742, 10, -3 }, { -6656, 10, -4 }, { -4227, 10, -4 }, { 24329, 10, -4 }, { 16201, 10, -4 }, { 17003, 10, -4 }, { -34948, 10, -4 }, { 19931, 10, -4 }, { 34028, 10, -4 }, { 4825, 10, -4 }, { 2801, 10, -4 }, { -4301, 10, -4 }, { -632, 10, -3 }, { -9894, 10, -4 } }, z { { 10831, 10, -4 }, { -13294, 10, -4 }, { -4416, 10, -4 }, { -10141, 10, -4 }, { -1838, 10, -4 }, { -4372, 10, -4 }, { 564, 10, -4 }, { -656, 10, -4 }, { -7977, 10, -4 }, { -5134, 10, -4 }, { 4354, 10, -4 }, { 2287, 10, -4 }, { -227, 10, -3 }, { 6976, 10, -4 }, { 5987, 10, -4 }, { 562, 10, -4 }, { -9896, 10, -4 }, { 13641, 10, -4 }, { -7276, 10, -4 }, { 16263, 10, -4 }, { 5804, 10, -4 }, { -20513, 10, -4 }, { -10234, 10, -4 }, { -7009, 10, -4 }, { -10345, 10, -4 }, { 5964, 10, -4 }, { 3489, 10, -4 }, { -13861, 10, -4 }, { 5296, 10, -4 }, { 2046, 10, -4 }, { 6227, 10, -4 }, { -10716, 10, -4 }, { 9196, 10, -4 }, { 9887, 10, -4 }, { 8185, 10, -4 }, { -20131, 10, -4 }, { 21869, 10, -4 }, { -15419, 10, -4 }, { 26446, 10, -4 }, { 7846, 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 "03D5528900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639895, 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 { 3047, 10, -2 } }, { 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 18115016524428428816", "10354089 29 18060139860003804040", "10670039 82 14333146147165364265", "10835480 77 18336818728819820405", "10912923 1 17632857529921610119", "114674 6 18188778240645035738", "11595378 159 16916795037387351689", "11796584 16 15213306330745266585", "12107183 9 17483129141533049515", "12236239 1 17275105037402849693", "12596602 18 17775570853514931123", "12616971 3 17846493717076951575", "12644460 14 18342454829380585394", "12730499 353 18410015459605188522", "13533116 47 18411702067202562099", "13544653 18 18335143068508352917", "13675066 3 18186801383457416845", "13955234 65 18343861104974310570", "14251764 75 17981886655625697752", "14252887 29 18259706691906311936", "14341114 176 18342462534172145217", "14341114 328 17346602967527552627", "14386348 63 17894352172515526243", "146900 427 17988641929968486513", "14848160 23 17967249797890330467", "14849402 71 17845647175082111688", "15142526 21 17557127717097057536", "15183329 4 11386353860221781203", "15238133 3 16415480419752624682", "15475509 35 17096630051647000522", "15880784 105 18343024385257660083", "17492 89 18057327188679063318", "17844677 252 18271249318162730317", "1813 80 17240487996150003397", "18222031 100 17095246907966617149", "19377110 9 17704074006243972915", "19438510 23 16270216393140863800", "19489759 90 16805035225585487021", "20028762 73 18130218277088068911", "20645477 70 18411695457036838590", "21033648 29 18336808863010987225", "21065198 48 17917716769020695865", "21065201 7 17095799915524552069", "21197605 99 18194405713054918091", "21267235 1 18342459193531627334", "21623969 137 18408323306445595099", "22224240 67 18338791334183806008", "23557571 272 17240754043630632133", "23559900 14 17603592884859589574", "239999 70 17821449075516079840", "31174 14 18337384955616348004", "312425 54 18335154076920684619", "3178227 256 18410011049116978464", "33824 294 18410007732879934094", "42630746 31 18343864424698771446", "4340502 62 18272368711056703082", "465052 167 17822288003025378896", "5104073 3 18337670793874013649", "5283173 99 17895744085855106901", "542803 24 16630809915487471517", "5758199 1 18059009605395950784", "8272917 22 18131918148123485926", "960060 61 12035451640005001859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 1438, 10, -2 }, { 218, 10, -2 }, { 119, 10, -2 }, { 1708, 10, -2 }, { 61, 10, -2 }, { 18, 10, -2 }, { -19, 10, -2 }, { 392, 10, -2 }, { -408, 10, -2 }, { 5, 10, -2 }, { 111, 10, -2 }, { 6, 10, -2 }, { 47, 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 { 891068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 46, 54, 49, 29, 30, 23, 36, 26, 39, 52, 35, 2, 11, 44, 9, 15, 8, 28, 10, 33, 45, 17, 31, 16, 48, 13, 27, 38, 7, 5, 53, 42, 22, 32, 20, 41, 12, 4, 14, 50, 51, 43, 25, 3, 34, 24, 40, 21, 47, 19, 18, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "10 0.06", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "29 0.15", "3 -0.48", "30 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "5 0.42", "6 0.3", "7 -0.14", "8 0.12", "9 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 { 48, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "6 16 17 18 19 20 21 rings", "6 3 4 5 6 7 8 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }