PC-Compounds ::= { { id { id cid 62932781 }, 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 }, element { s, f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 11, 14, 20, 20, 20, 16, 32, 16, 11, 13, 9, 10, 12, 21, 11, 22, 23, 16, 24, 25, 26, 27, 28, 14, 15, 18, 17, 29, 19, 20, 19, 30, 31 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 21, 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 }, conformers { { x { { 8232, 10, -4 }, { -56781, 10, -4 }, { -51657, 10, -4 }, { -48111, 10, -4 }, { 6787, 10, -3 }, { 47965, 10, -4 }, { 1784, 10, -4 }, { 33399, 10, -4 }, { 26122, 10, -4 }, { 48677, 10, -4 }, { 11859, 10, -4 }, { 29284, 10, -4 }, { -9885, 10, -4 }, { -8359, 10, -4 }, { -2277, 10, -3 }, { 54408, 10, -4 }, { -3365, 10, -3 }, { -19243, 10, -4 }, { -31886, 10, -4 }, { -47257, 10, -4 }, { 30607, 10, -4 }, { 26084, 10, -4 }, { 31666, 10, -4 }, { 51417, 10, -4 }, { 53581, 10, -4 }, { 31832, 10, -4 }, { 34371, 10, -4 }, { 18523, 10, -4 }, { -24157, 10, -4 }, { -17938, 10, -4 }, { -40308, 10, -4 }, { 71634, 10, -4 } }, y { { 16605, 10, -4 }, { 4859, 10, -4 }, { -1109, 10, -3 }, { -13665, 10, -4 }, { 4516, 10, -4 }, { 13897, 10, -4 }, { -8293, 10, -4 }, { -10172, 10, -4 }, { -3932, 10, -4 }, { -939, 10, -3 }, { 94, 10, -4 }, { -24819, 10, -4 }, { -1326, 10, -4 }, { 125, 10, -2 }, { -6907, 10, -4 }, { 4198, 10, -4 }, { 1406, 10, -4 }, { 2091, 10, -3 }, { 15131, 10, -4 }, { -4523, 10, -4 }, { -4721, 10, -4 }, { -11015, 10, -4 }, { 484, 10, -3 }, { -11866, 10, -4 }, { -16554, 10, -4 }, { -30865, 10, -4 }, { -29151, 10, -4 }, { -25731, 10, -4 }, { -17633, 10, -4 }, { 31634, 10, -4 }, { 21649, 10, -4 }, { 13329, 10, -4 } }, z { { -4353, 10, -4 }, { 5047, 10, -4 }, { -8814, 10, -4 }, { 12427, 10, -4 }, { 2033, 10, -4 }, { 7609, 10, -4 }, { -6299, 10, -4 }, { 2288, 10, -4 }, { -984, 10, -3 }, { 432, 10, -4 }, { -6961, 10, -4 }, { 4245, 10, -4 }, { -3513, 10, -4 }, { -2091, 10, -4 }, { -2047, 10, -4 }, { 3867, 10, -4 }, { 77, 10, -3 }, { 739, 10, -4 }, { 2141, 10, -4 }, { 2321, 10, -4 }, { 11401, 10, -4 }, { -18229, 10, -4 }, { -13413, 10, -4 }, { -9886, 10, -4 }, { 7137, 10, -4 }, { -4526, 10, -4 }, { 12925, 10, -4 }, { 5998, 10, -4 }, { -3115, 10, -4 }, { 1822, 10, -4 }, { 4333, 10, -4 }, { 413, 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 "03C0472D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 28076, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35651, 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 18339632439510504408", "10366900 7 18114471089361663872", "106641 1 18059856211610039907", "10670039 82 9943538387879027467", "11796584 16 17240482516119899587", "12107183 9 17547009628798096418", "12236239 1 17967251979649210356", "12596602 18 17989491813770604707", "12670543 26 7997977864054433984", "12892183 10 18337954489390708654", "13533116 47 18114456765635611242", "13668630 136 14996284700043168128", "14251732 16 18343018934316115026", "14251764 18 18272376378259193777", "14341114 176 18343022177691585184", "14787075 74 18343016713955147170", "15183329 4 9079119964298228834", "15196674 1 18338516322715871358", "15880784 105 18272938176407356666", "15927050 60 17620196877056616316", "17834072 33 18413385436768796294", "17834072 8 8790885190258320104", "17844677 252 17987808401786940108", "1813 80 17095530556529147670", "18335252 114 9655304696439740523", "19489759 90 16805318877440729925", "200 152 14779266410224543997", "20602899 9 14923954444323208433", "20645477 70 12251904772499893256", "21065198 48 18336826373544459338", "21065199 12 18338516322858244174", "21267235 1 18411144615250248358", "21285901 2 9583254859344305794", "21503847 285 13110952128991627394", "22079108 93 18412256264608557546", "23402539 116 18412822482757804375", "23559900 14 18260265295505992505", "26918003 58 18040156231884355955", "3009799 131 18260818294626539053", "32948 21 8862937282348280646", "347723 3 13334734618032452965", "3545911 37 18202563973974612004", "3759504 43 12175616278850689781", "4325135 7 18131628997702626692", "474229 33 18341894099492960486", "4990 188 12035450523313459441", "5104073 3 18266182733789378810", "542803 24 15913329082791286262", "59682541 35 18340763858022658216", "67856867 119 18188495790647172588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3769, 10, -1 }, { 1363, 10, -2 }, { 194, 10, -2 }, { 85, 10, -2 }, { 537, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { 162, 10, -2 }, { -308, 10, -2 }, { 21, 10, -2 }, { -23, 10, -2 }, { -1, 10, -1 }, { 9, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 786548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2169, 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 { 2, 6, 5, 31, 36, 35, 23, 37, 11, 15, 30, 20, 25, 24, 33, 22, 13, 26, 32, 16, 34, 38, 18, 12, 27, 7, 19, 3, 4, 1, 28, 9, 21, 14, 10, 8, 17, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.08", "10 0.06", "11 0.2", "13 0.23", "14 0.04", "15 -0.15", "16 0.66", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 1.16", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.5", "4 -0.34", "5 -0.65", "6 -0.57", "7 -0.57", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 12 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 16 anion", "5 1 7 11 13 14 rings", "6 13 14 15 17 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }