PC-Compounds ::= { { id { id cid 68070505 }, 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, 41, 42 }, element { o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 17, 20, 18, 21, 15, 36, 9, 10, 11, 7, 8, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 32, 14, 33, 15, 16, 19, 17, 34, 18, 19, 35, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 32, right 13, rtop 33, rbottom 14, parity opposite, type planar } }, 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, 41, 42 }, conformers { { x { { -26528, 10, -4 }, { 3104, 10, -3 }, { 52018, 10, -4 }, { 20944, 10, -4 }, { -34952, 10, -4 }, { -57871, 10, -4 }, { -43678, 10, -4 }, { -58912, 10, -4 }, { -33333, 10, -4 }, { -48454, 10, -4 }, { -2494, 10, -3 }, { -1143, 10, -3 }, { -129, 10, -3 }, { 12725, 10, -4 }, { 23257, 10, -4 }, { 1538, 10, -3 }, { 28568, 10, -4 }, { 391, 10, -2 }, { 36443, 10, -4 }, { 19719, 10, -4 }, { 62192, 10, -4 }, { -60636, 10, -4 }, { -64947, 10, -4 }, { -42885, 10, -4 }, { -41524, 10, -4 }, { -57447, 10, -4 }, { -68946, 10, -4 }, { -23277, 10, -4 }, { -3462, 10, -3 }, { -50363, 10, -4 }, { -49097, 10, -4 }, { -10391, 10, -4 }, { -3166, 10, -4 }, { 6962, 10, -4 }, { 44232, 10, -4 }, { 29435, 10, -4 }, { 2354, 10, -3 }, { 13763, 10, -4 }, { 13725, 10, -4 }, { 71822, 10, -4 }, { 61827, 10, -4 }, { 61936, 10, -4 } }, y { { -22809, 10, -4 }, { 24642, 10, -4 }, { 6516, 10, -4 }, { -29323, 10, -4 }, { -3268, 10, -4 }, { 14504, 10, -4 }, { 1988, 10, -3 }, { 321, 10, -4 }, { 1042, 10, -3 }, { -8795, 10, -4 }, { -11221, 10, -4 }, { -5397, 10, -4 }, { -1139, 10, -3 }, { -6853, 10, -4 }, { -15948, 10, -4 }, { 6774, 10, -4 }, { 11307, 10, -4 }, { 2212, 10, -4 }, { -11415, 10, -4 }, { 33266, 10, -4 }, { -3426, 10, -4 }, { 14523, 10, -4 }, { 21062, 10, -4 }, { 29754, 10, -4 }, { 21177, 10, -4 }, { 572, 10, -4 }, { -3671, 10, -4 }, { 14249, 10, -4 }, { 9911, 10, -4 }, { -9921, 10, -4 }, { -18765, 10, -4 }, { 3513, 10, -4 }, { -20377, 10, -4 }, { 13584, 10, -4 }, { -18923, 10, -4 }, { -34031, 10, -4 }, { 43474, 10, -4 }, { 31178, 10, -4 }, { 33079, 10, -4 }, { 1766, 10, -4 }, { -8566, 10, -4 }, { -10387, 10, -4 } }, z { { 7609, 10, -4 }, { 2045, 10, -4 }, { 118, 10, -4 }, { -3284, 10, -4 }, { -1801, 10, -4 }, { -2452, 10, -4 }, { -852, 10, -4 }, { 309, 10, -3 }, { -6945, 10, -4 }, { -324, 10, -3 }, { 3729, 10, -4 }, { 5, 10, -1 }, { -137, 10, -3 }, { -984, 10, -4 }, { -1962, 10, -4 }, { 365, 10, -4 }, { 732, 10, -4 }, { -244, 10, -4 }, { -1591, 10, -4 }, { 2981, 10, -4 }, { -943, 10, -4 }, { -13066, 10, -4 }, { 2741, 10, -4 }, { -553, 10, -3 }, { 9829, 10, -4 }, { 1396, 10, -3 }, { 125, 10, -3 }, { -5062, 10, -4 }, { -17824, 10, -4 }, { -1398, 10, -3 }, { 1232, 10, -4 }, { 11073, 10, -4 }, { -7207, 10, -4 }, { 841, 10, -4 }, { -2389, 10, -4 }, { -3811, 10, -4 }, { 4043, 10, -4 }, { 11934, 10, -4 }, { -6186, 10, -4 }, { -479, 10, -4 }, { -10609, 10, -4 }, { 7511, 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 "040EAC6900000002" }, { 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 { 691011, 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 { 30451, 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 { "11089746 13 18410005559236228791", "11405975 8 18260827150100160011", "11578080 2 13841992173441252676", "11595378 159 16443614714968587349", "12107183 9 17620758284836612651", "12236239 1 17489869353663992398", "12596602 18 14418145023327719253", "12633257 1 18187352234066011136", "13402501 40 18335700529018939701", "14251764 18 18113332016673949762", "14466204 15 18409440376390515176", "15196674 1 18409729517799192957", "1601671 61 18409729547995904340", "17844677 252 18412553123989291491", "18681886 176 18201714094098683554", "200 152 17917992776071515435", "20645477 56 18260267447774990735", "20645477 70 18059861606126348494", "21033648 29 17988347261100071778", "21065198 57 18336266842010861987", "21279426 13 18193557770408505036", "21315763 129 18410572933111492331", "21421861 104 17532360968831444514", "21709351 56 18342733061229765550", "221357 26 18412260614930783357", "22289505 5 18340204098897718924", "23227448 37 18340767135003765383", "23402539 116 18343858926808329711", "23402655 69 18343862199547262767", "23559900 14 18413102870622453355", "335352 9 18411138043887027662", "351380 180 18411135848800042909", "3545911 37 18410294709530415883", "4072396 5 18339069420605490930", "4073 2 18041003976560983850", "4214541 1 18409729569301844675", "4325135 7 18272647966142119975", "5104073 3 18261672678894747347", "5281201 14 18412547574543424607", "543358 83 18339927017429991354", "59755656 215 18410296870089051990", "59755656 520 17240482516051535867", "6328613 192 18114471153691663212", "8272917 22 18343304725746079598", "9709674 26 18410860962446128319", "9995097 60 18411139151381934899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40371, 10, -2 }, { 1394, 10, -2 }, { 276, 10, -2 }, { 69, 10, -2 }, { 601, 10, -2 }, { 115, 10, -2 }, { 0, 10, 0 }, { 276, 10, -2 }, { 65, 10, -2 }, { -101, 10, -2 }, { -18, 10, -2 }, { 23, 10, -2 }, { -3, 10, -2 }, { 73, 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 { 839769, 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 { 2282, 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, 9, 7, 11, 19, 20, 13, 4, 10, 21, 15, 16, 1, 17, 24, 3, 22, 14, 8, 25, 5, 6, 18, 12, 23 } } } } }, 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 { "23", "1 -0.57", "10 0.3", "11 0.62", "12 -0.14", "13 -0.18", "14 0.03", "15 0.08", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.53", "5 -0.66", "9 0.3" } }, { 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 { 62, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 14 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }