PC-Compounds ::= { { id { id cid 71721510 }, 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 }, element { cl, s, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 7, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 4, 5, 8, 16, 10, 14, 8, 21, 10, 15, 20, 10, 11, 12, 13, 22, 23, 24, 25, 26, 27, 28, 29, 30, 15, 16, 17, 18, 19, 31, 19, 32, 33, 34, 35, 36, 37, 38 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, 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, 35, 36, 37, 38 }, conformers { { x { { 31081, 10, -4 }, { 17826, 10, -4 }, { -13471, 10, -4 }, { 24995, 10, -4 }, { 9215, 10, -4 }, { 38229, 10, -4 }, { -26471, 10, -4 }, { 2902, 10, -3 }, { -36813, 10, -4 }, { -25865, 10, -4 }, { -39241, 10, -4 }, { -34533, 10, -4 }, { -50626, 10, -4 }, { -5431, 10, -4 }, { -1342, 10, -3 }, { 8297, 10, -4 }, { -7465, 10, -4 }, { 1408, 10, -3 }, { 6379, 10, -4 }, { 2345, 10, -3 }, { 50761, 10, -4 }, { -30281, 10, -4 }, { -41426, 10, -4 }, { -47593, 10, -4 }, { -33369, 10, -4 }, { -25433, 10, -4 }, { -42941, 10, -4 }, { -53207, 10, -4 }, { -50312, 10, -4 }, { -58703, 10, -4 }, { -13335, 10, -4 }, { 11049, 10, -4 }, { 15721, 10, -4 }, { 31325, 10, -4 }, { 19279, 10, -4 }, { 58364, 10, -4 }, { 50581, 10, -4 }, { 5352, 10, -3 } }, y { { -2165, 10, -3 }, { 7435, 10, -4 }, { 5054, 10, -4 }, { 3958, 10, -4 }, { 1917, 10, -3 }, { 1892, 10, -3 }, { -12594, 10, -4 }, { 8543, 10, -4 }, { 10059, 10, -4 }, { 242, 10, -4 }, { 17265, 10, -4 }, { 21725, 10, -4 }, { 3554, 10, -4 }, { -5935, 10, -4 }, { -16712, 10, -4 }, { -6588, 10, -4 }, { -29293, 10, -4 }, { -1921, 10, -3 }, { -30351, 10, -4 }, { 10411, 10, -4 }, { 15996, 10, -4 }, { 22761, 10, -4 }, { 9899, 10, -4 }, { 24337, 10, -4 }, { 17765, 10, -4 }, { 27342, 10, -4 }, { 28751, 10, -4 }, { -4302, 10, -4 }, { -103, 10, -3 }, { 10959, 10, -4 }, { -37991, 10, -4 }, { -40094, 10, -4 }, { 3005, 10, -4 }, { 9046, 10, -4 }, { 20463, 10, -4 }, { 22226, 10, -4 }, { 18466, 10, -4 }, { 5498, 10, -4 } }, z { { 3768, 10, -4 }, { 7742, 10, -4 }, { 2281, 10, -4 }, { 19922, 10, -4 }, { 755, 10, -3 }, { -154, 10, -3 }, { -3485, 10, -4 }, { -537, 10, -3 }, { -372, 10, -4 }, { -695, 10, -4 }, { 13406, 10, -4 }, { -10595, 10, -4 }, { -393, 10, -3 }, { 1252, 10, -4 }, { -2277, 10, -4 }, { 3295, 10, -4 }, { -397, 10, -3 }, { 1569, 10, -4 }, { -1991, 10, -4 }, { -18976, 10, -4 }, { -7584, 10, -4 }, { 16511, 10, -4 }, { 21223, 10, -4 }, { 12907, 10, -4 }, { -20751, 10, -4 }, { -8184, 10, -4 }, { -10654, 10, -4 }, { 3268, 10, -4 }, { -13884, 10, -4 }, { -3913, 10, -4 }, { -6727, 10, -4 }, { -3292, 10, -4 }, { -21142, 10, -4 }, { -26436, 10, -4 }, { -20052, 10, -4 }, { -2789, 10, -4 }, { -18235, 10, -4 }, { -6127, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446622600000001" }, { 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 { 354721, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25508, 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 { "10165383 225 18411709806728692361", "10382601 240 17894629232402987266", "10498660 4 18410008853750802293", "10967382 1 18269829831329023059", "10980938 120 18339919308227218339", "11725454 13 16484406712412527442", "12173636 292 18049719925798805836", "12403260 363 18193823865582237823", "12422481 6 17969480655733793384", "12644460 14 18041280972218691914", "12788726 201 17827631766712223363", "12954195 1 18128262370302663182", "13140716 1 18340764845422511635", "13464514 151 18343591750157587886", "13583140 156 16733532828720916835", "14123255 52 18408886273631899460", "14508225 48 17406560208411387766", "14713325 29 17972332960199161466", "14790565 3 18341621365048938832", "16752209 62 18196362852062277251", "16945 1 18124866021871137051", "17134986 127 18409450310190772340", "1741750 31 18340490061835633450", "1813 80 17606382273662588962", "18186145 218 18200873955492866313", "20510252 161 17911236440496284163", "20612939 158 18337954489179685958", "20645476 183 18335421334653778998", "20671657 1 18342452612845099427", "21501502 16 18411693296774212183", "21524375 3 18410288103992384739", "2255824 54 18267022743741647299", "2334 1 18341324565539336043", "23402539 116 18271243932521823644", "23419403 2 17332483953994991538", "23559900 14 18046903784647418003", "25 1 18342742901015554019", "25147074 1 18339063965227170727", "2748010 2 18341891887785379819", "298252 57 18335987561867512650", "3071541 158 18048314444721802575", "350125 39 18411420630938917003", "394222 165 18260547801501552354", "458136 41 18269286689991435875", "474 4 18336543820420356467", "5283173 99 18124602144335761156", "633830 44 17987246542744851109", "7364860 26 18270115699798899015", "7808743 9 18264770033400014124", "81228 2 17692522734313729635", "9999458 23 18115307761137867687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40445, 10, -2 }, { 839, 10, -2 }, { 316, 10, -2 }, { 121, 10, -2 }, { 257, 10, -2 }, { 171, 10, -2 }, { 7, 10, -2 }, { -611, 10, -2 }, { -9, 10, -1 }, { -136, 10, -2 }, { -4, 10, -1 }, { -42, 10, -2 }, { -61, 10, -2 }, { -74, 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 { 828101, 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 { 2393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 24, 15, 7, 13, 4, 22, 11, 21, 18, 30, 2, 27, 3, 25, 5, 19, 20, 32, 10, 28, 33, 16, 23, 17, 8, 6, 31, 29, 12, 9, 14 } } } } }, 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 { "20", "1 -0.18", "10 0.3", "14 0.14", "15 0.23", "16 -0.01", "17 -0.15", "18 0.18", "19 -0.15", "2 1.45", "20 0.36", "21 0.28", "3 -0.28", "31 0.15", "32 0.15", "4 -0.65", "5 -0.65", "6 -0.2", "7 -0.57", "8 -0.58", "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 { 4, 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 { "5", "1 4 acceptor", "1 5 acceptor", "4 9 11 12 13 hydrophobe", "5 3 7 10 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 1 } } }