PC-Compounds ::= { { id { id cid 62636658 }, 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 }, element { o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 12, 33, 16, 34, 5, 6, 23, 10, 20, 7, 21, 22, 9, 11, 12, 14, 9, 10, 15, 24, 13, 13, 25, 16, 26, 17, 27, 19, 28, 18, 18, 29, 30, 20, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 28052, 10, -4 }, { 5376, 10, -3 }, { 4426, 10, -4 }, { -50551, 10, -4 }, { 13936, 10, -4 }, { -9481, 10, -4 }, { 27909, 10, -4 }, { -32103, 10, -4 }, { -1823, 10, -3 }, { -37316, 10, -4 }, { -14545, 10, -4 }, { 34371, 10, -4 }, { -28339, 10, -4 }, { 34411, 10, -4 }, { -41136, 10, -4 }, { 47335, 10, -4 }, { 47375, 10, -4 }, { 53837, 10, -4 }, { -54779, 10, -4 }, { -58932, 10, -4 }, { 13265, 10, -4 }, { 11935, 10, -4 }, { 7599, 10, -4 }, { -14285, 10, -4 }, { -8159, 10, -4 }, { -3206, 10, -3 }, { 2951, 10, -3 }, { -37587, 10, -4 }, { 52436, 10, -4 }, { 63935, 10, -4 }, { -61903, 10, -4 }, { -69478, 10, -4 }, { 18556, 10, -4 }, { 62618, 10, -4 } }, y { { -12006, 10, -4 }, { -18494, 10, -4 }, { 1217, 10, -4 }, { 6674, 10, -4 }, { 10141, 10, -4 }, { 2513, 10, -4 }, { 6417, 10, -4 }, { -5236, 10, -4 }, { -6497, 10, -4 }, { 5179, 10, -4 }, { 12793, 10, -4 }, { -4521, 10, -4 }, { 14045, 10, -4 }, { 14045, 10, -4 }, { -14163, 10, -4 }, { -7831, 10, -4 }, { 10733, 10, -4 }, { -205, 10, -4 }, { -12649, 10, -4 }, { -2155, 10, -4 }, { 1021, 10, -3 }, { 20444, 10, -4 }, { -6442, 10, -4 }, { -14562, 10, -4 }, { 20073, 10, -4 }, { 22183, 10, -4 }, { 22582, 10, -4 }, { -22348, 10, -4 }, { 16667, 10, -4 }, { -2672, 10, -4 }, { -19458, 10, -4 }, { -475, 10, -4 }, { -1002, 10, -3 }, { -19254, 10, -4 } }, z { { 15196, 10, -4 }, { 73, 10, -2 }, { -1823, 10, -4 }, { 5826, 10, -4 }, { 4063, 10, -4 }, { 57, 10, -4 }, { -52, 10, -4 }, { -4102, 10, -4 }, { -5946, 10, -4 }, { 3858, 10, -4 }, { 7911, 10, -4 }, { 5707, 10, -4 }, { 9743, 10, -4 }, { -9753, 10, -4 }, { -1003, 10, -3 }, { 1766, 10, -4 }, { -13695, 10, -4 }, { -7935, 10, -4 }, { -8018, 10, -4 }, { -73, 10, -4 }, { 15019, 10, -4 }, { 837, 10, -4 }, { -7671, 10, -4 }, { -12105, 10, -4 }, { 12823, 10, -4 }, { 15942, 10, -4 }, { -14358, 10, -4 }, { -1625, 10, -3 }, { -21254, 10, -4 }, { -11103, 10, -4 }, { -12524, 10, -4 }, { 1853, 10, -4 }, { 1537, 10, -3 }, { 3355, 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 "03BBC27200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676641, 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 { 40632, 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 { "10595046 47 18410295847538857708", "10912923 1 18341338837710301552", "11128504 68 18259985997993025468", "11524674 6 15339121251857634717", "11545043 162 16774080665447626523", "12107183 9 17690000037642395992", "12236239 1 18409450280099692241", "12616971 3 18334297547876010353", "12730499 353 16226049985525094952", "12969540 114 15864062213261269347", "13167823 11 18410011035219148331", "13288520 33 17988927790824165821", "13533116 47 18335138687594017338", "13675066 3 15697998543711591496", "13760787 5 18186803586385327269", "13862211 1 17917424372200724967", "14251752 14 18335697209610496205", "14341114 176 13542468669967478610", "14386348 63 16128660747163085652", "14528608 73 18040998470422861876", "15183329 4 18413392029395941917", "15250474 111 18411410717806569534", "15348495 7 15267053796316675463", "15375358 24 14923942366384086984", "17349148 13 18272936041866269109", "17834072 33 18409450297321720468", "17844677 252 17275108348685634945", "17857418 61 18413668006703801958", "18222031 100 17704068538413163765", "18681886 176 18059858411150337980", "18927931 339 17775006812950767319", "19489759 90 16845576405286720699", "200 152 18260547822738998225", "20374829 77 17917711322944103141", "20612939 158 17894636959312981436", "20645477 70 17458622290186514170", "21033648 29 16443335520508741429", "21267235 1 18130793416985928247", "220451 1 18411426119790544079", "22061861 79 17095521781679086586", "221357 26 17313380119545146188", "22646028 1 18411980264829036380", "22950370 63 18410012152142870853", "2297311 6 17417822746168355169", "23402539 116 18060697291240683253", "23522609 53 18125470633245193841", "23557571 272 16916522375509939337", "23559900 14 17774999145743560633", "23596394 208 16443338746218727106", "239999 70 16845577530731780092", "29717793 49 18408605838274346094", "3004659 81 18342462543310602348", "335352 9 18060138752719984117", "338550 245 18202002122969018350", "34797466 226 14707222006152728758", "351380 3 18412823599117101971", "4214541 1 18202567259034191513", "465052 167 18271529783357903038", "5104073 3 17703511112009037083", "5281201 14 17167860838325496228", "542803 24 18260551129921702037", "559249 180 18341890745534698839", "573450 72 18272652316068323273", "5924683 9 14117218625407695037", "59755656 215 17346324773515681023", "67856867 119 18199746006792431736", "7495541 125 17632293510094239992", "960060 61 18186523224137501332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1502, 10, -2 }, { 152, 10, -2 }, { 113, 10, -2 }, { 26, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 402, 10, -2 }, { -181, 10, -2 }, { 1, 10, -1 }, { 13, 10, -2 }, { -99, 10, -2 }, { 5, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 860809, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2086, 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, 43, 36, 19, 13, 30, 47, 33, 25, 20, 44, 16, 10, 5, 35, 21, 9, 37, 41, 32, 26, 23, 15, 2, 6, 29, 39, 8, 42, 3, 46, 18, 27, 12, 45, 4, 14, 34, 38, 17, 11, 28, 31, 22, 24, 7, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.53", "10 0.31", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.16", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.62", "5 0.51", "6 0.1", "7 -0.14", "9 -0.15" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 8 10 15 19 20 rings", "6 6 8 9 10 11 13 rings", "6 7 12 14 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }