PC-Compounds ::= { { id { id cid 61148106 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19 }, aid2 { 20, 9, 5, 8, 24, 9, 14, 27, 6, 9, 21, 7, 22, 23, 8, 10, 11, 12, 25, 13, 26, 13, 28, 29, 15, 16, 17, 18, 19, 30, 20, 31, 32, 33, 34, 20, 35 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 21, 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 }, conformers { { x { { -64609, 10, -4 }, { 3025, 10, -4 }, { 23124, 10, -4 }, { -10174, 10, -4 }, { 13321, 10, -4 }, { 20131, 10, -4 }, { 32682, 10, -4 }, { 33774, 10, -4 }, { 1579, 10, -4 }, { 42433, 10, -4 }, { 44885, 10, -4 }, { 53555, 10, -4 }, { 54788, 10, -4 }, { -2323, 10, -3 }, { -34121, 10, -4 }, { -25134, 10, -4 }, { -46915, 10, -4 }, { -32362, 10, -4 }, { -3793, 10, -3 }, { -48821, 10, -4 }, { 10224, 10, -4 }, { 14044, 10, -4 }, { 22647, 10, -4 }, { 21016, 10, -4 }, { 41536, 10, -4 }, { 4595, 10, -3 }, { -9394, 10, -4 }, { 61381, 10, -4 }, { 63564, 10, -4 }, { -17257, 10, -4 }, { -55428, 10, -4 }, { -28243, 10, -4 }, { -25737, 10, -4 }, { -41888, 10, -4 }, { -3928, 10, -3 } }, y { { 14168, 10, -4 }, { 11831, 10, -4 }, { -2325, 10, -4 }, { -7616, 10, -4 }, { -9417, 10, -4 }, { -12925, 10, -4 }, { -4804, 10, -4 }, { 1065, 10, -4 }, { -347, 10, -4 }, { -3094, 10, -4 }, { 8616, 10, -4 }, { 4703, 10, -4 }, { 10497, 10, -4 }, { -2563, 10, -4 }, { -11188, 10, -4 }, { 11234, 10, -4 }, { -6015, 10, -4 }, { -26008, 10, -4 }, { 16407, 10, -4 }, { 778, 10, -3 }, { -18543, 10, -4 }, { -10268, 10, -4 }, { -23579, 10, -4 }, { 2472, 10, -4 }, { -7706, 10, -4 }, { 13033, 10, -4 }, { -17741, 10, -4 }, { 6239, 10, -4 }, { 16457, 10, -4 }, { 18576, 10, -4 }, { -12714, 10, -4 }, { -28891, 10, -4 }, { -29526, 10, -4 }, { -31296, 10, -4 }, { 27178, 10, -4 } }, z { { 5332, 10, -4 }, { -4405, 10, -4 }, { -14817, 10, -4 }, { -3272, 10, -4 }, { -6706, 10, -4 }, { 6739, 10, -4 }, { 6064, 10, -4 }, { -6561, 10, -4 }, { -4686, 10, -4 }, { 15735, 10, -4 }, { -9877, 10, -4 }, { 12532, 10, -4 }, { -196, 10, -4 }, { -1214, 10, -4 }, { 4, 10, -3 }, { -442, 10, -4 }, { 2064, 10, -4 }, { -742, 10, -4 }, { 158, 10, -3 }, { 2834, 10, -4 }, { -11932, 10, -4 }, { 15438, 10, -4 }, { 7109, 10, -4 }, { -23448, 10, -4 }, { 25508, 10, -4 }, { -19731, 10, -4 }, { -3677, 10, -4 }, { 19912, 10, -4 }, { -2551, 10, -4 }, { -1313, 10, -4 }, { 3046, 10, -4 }, { -10471, 10, -4 }, { 7236, 10, -4 }, { 415, 10, -4 }, { 216, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A50BCA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70853, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35611, 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 18261117382889856801", "10366900 7 16988561286555758747", "10912923 1 17968094269769748950", "11045977 3 18131629010645544368", "117890 112 18343582919551989449", "11796584 16 10954001673202479752", "12107183 9 17611736812957225720", "12236239 1 18040152928695809187", "12596602 18 17603307063650250025", "12616971 3 17458062685553641430", "12730499 353 16774083977057445982", "12969540 114 16773789286139330684", "13533116 47 17844813590137529783", "13685833 64 12973889199447248153", "13862211 1 8214130838670943057", "14251764 18 18334297574621649729", "14341114 176 18411420587972861320", "14341114 328 18260265261367429976", "14347332 77 9295292720731983729", "14528608 73 14764341635083634681", "14848160 23 13840261498524542024", "14849402 71 17896038914259901228", "15142383 8 16515676707131991957", "15375358 24 18131634469791791455", "15788980 27 15719387339090612847", "1601671 61 18343585144461216612", "17349148 13 16877660175680330594", "17980427 23 18336264634629443405", "1813 80 16443633402160308950", "19050596 39 18040716978181996262", "19377110 9 17967822694650412323", "200 152 16153418459091385838", "20511986 3 17968641796316158393", "20645477 56 18342460327133760065", "21033648 29 17274812575736298658", "21065198 48 18260824908206579834", "21150785 3 15195277638806461325", "21421861 104 17751070324001482098", "21424621 283 17630903612355761137", "21859007 373 17243847970893857317", "220451 1 17530686524117332794", "221357 26 14549019858000695672", "23402539 116 18334852857156621151", "23503953 91 18261108577789876055", "23557571 272 18130801065383607893", "23559900 14 18200326428593322134", "268830 7 17894908585286182316", "26918003 58 15936412238526450705", "300161 21 18408601448875798183", "34797466 226 17703518799573449300", "34934 24 18411980243866026383", "3545911 37 18343306937505946140", "4340502 62 17167869642728845689", "465052 167 14129051505363650248", "4990 188 7853580123339590016", "5104073 3 18040999599909752792", "542803 24 18040999548380492758", "573450 72 18260543446172611379", "5758199 1 17676488398107438096", "67856867 119 18115592697932007413", "960060 61 12319738085760818088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39763, 10, -2 }, { 1454, 10, -2 }, { 173, 10, -2 }, { 109, 10, -2 }, { 278, 10, -2 }, { 55, 10, -2 }, { 1, 10, -1 }, { -535, 10, -2 }, { 34, 10, -1 }, { 211, 10, -2 }, { 3, 10, -2 }, { -147, 10, -2 }, { 0, 10, 0 }, { -59, 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 { 859377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2198, 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, 19, 14, 4, 10, 17, 11, 8, 16, 6, 3, 18, 12, 20, 5, 7, 23, 2, 21, 22, 15, 9, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 0.18", "24 0.4", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "35 0.15", "4 -0.55", "5 0.43", "6 0.14", "7 -0.14", "8 0.1", "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 { 36, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 14 15 16 17 19 20 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }