PC-Compounds ::= { { id { id cid 54690845 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 10, 12, 15, 37, 17, 11, 12, 31, 16, 17, 32, 8, 11, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 13, 15, 17, 15, 16, 18, 19, 20, 33, 21, 34, 21, 35, 36 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 22, 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, 33, 34, 35, 36, 37 }, conformers { { x { { -35975, 10, -4 }, { -11528, 10, -4 }, { 1092, 10, -4 }, { 13162, 10, -4 }, { -16247, 10, -4 }, { 29434, 10, -4 }, { -38246, 10, -4 }, { -53275, 10, -4 }, { -58378, 10, -4 }, { -48457, 10, -4 }, { -3048, 10, -3 }, { -8106, 10, -4 }, { 6006, 10, -4 }, { 23814, 10, -4 }, { 9661, 10, -4 }, { 33412, 10, -4 }, { 16377, 10, -4 }, { 28108, 10, -4 }, { 46955, 10, -4 }, { 41631, 10, -4 }, { 51042, 10, -4 }, { -34715, 10, -4 }, { -56561, 10, -4 }, { -56677, 10, -4 }, { -57703, 10, -4 }, { -68713, 10, -4 }, { -51539, 10, -4 }, { -47086, 10, -4 }, { -32545, 10, -4 }, { -33183, 10, -4 }, { -12232, 10, -4 }, { 36611, 10, -4 }, { 21058, 10, -4 }, { 5436, 10, -3 }, { 44802, 10, -4 }, { 61543, 10, -4 }, { -7943, 10, -4 } }, y { { 13434, 10, -4 }, { -21112, 10, -4 }, { 14279, 10, -4 }, { -31624, 10, -4 }, { -7413, 10, -4 }, { -15585, 10, -4 }, { 85, 10, -4 }, { -2065, 10, -4 }, { 11769, 10, -4 }, { 20521, 10, -4 }, { -9833, 10, -4 }, { -13301, 10, -4 }, { -922, 10, -3 }, { 7695, 10, -4 }, { 3731, 10, -4 }, { -2193, 10, -4 }, { -19785, 10, -4 }, { 21016, 10, -4 }, { 1025, 10, -4 }, { 2428, 10, -3 }, { 14296, 10, -4 }, { -158, 10, -4 }, { -4992, 10, -4 }, { -9676, 10, -4 }, { 13606, 10, -4 }, { 13475, 10, -4 }, { 22133, 10, -4 }, { 30258, 10, -4 }, { -20094, 10, -4 }, { -8873, 10, -4 }, { -1111, 10, -4 }, { -22564, 10, -4 }, { 29085, 10, -4 }, { -671, 10, -3 }, { 34638, 10, -4 }, { 16856, 10, -4 }, { 10831, 10, -4 } }, z { { 3819, 10, -4 }, { -11581, 10, -4 }, { -4836, 10, -4 }, { 211, 10, -3 }, { 6688, 10, -4 }, { 2318, 10, -4 }, { -1009, 10, -4 }, { -595, 10, -4 }, { -3755, 10, -4 }, { 3606, 10, -4 }, { 7433, 10, -4 }, { -2776, 10, -4 }, { -1441, 10, -4 }, { -1139, 10, -4 }, { -2493, 10, -4 }, { 1257, 10, -4 }, { 1133, 10, -4 }, { -2152, 10, -4 }, { 2619, 10, -4 }, { -795, 10, -4 }, { 1587, 10, -4 }, { -11398, 10, -4 }, { 9452, 10, -4 }, { -7671, 10, -4 }, { -14544, 10, -4 }, { -635, 10, -4 }, { 13991, 10, -4 }, { -118, 10, -3 }, { 4208, 10, -4 }, { 18005, 10, -4 }, { 13575, 10, -4 }, { 406, 10, -3 }, { -4006, 10, -4 }, { 4479, 10, -4 }, { -1604, 10, -4 }, { 2637, 10, -4 }, { -5777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342841D00000001" }, { 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 { 509793, 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 { 45699, 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 { "10411042 1 17689716355254019970", "10595046 47 18341889680894428007", "11089746 13 18130500916168935024", "11578080 2 13336179440789101804", "12107183 9 17692252933210948329", "12236239 1 18060416923980477983", "12596602 18 17240482550342767329", "12633257 1 16226048945837086117", "13103583 49 12613038241461819765", "13785724 45 17763744291371991426", "14123255 52 18339926012370701234", "14251764 38 18268151959616469649", "14466204 15 18410851079589289024", "14528608 73 18413670222959576981", "14790565 3 18190469453185614364", "15188451 53 15792308110940708449", "15196674 1 18410293597276375969", "1601671 61 18333733528897952940", "19784866 170 18259988184189388516", "19784866 9 18410009935902673738", "20157964 124 18410007698773293061", "20739085 24 18113620084299132316", "21033648 144 18334008368492699759", "21304253 335 18334862726944033860", "21421861 104 17823123550284334986", "21452121 103 18410853257422024810", "22950370 63 8790888492792849449", "23402539 116 18131626811854572749", "23402655 69 18273213088805446383", "23559900 14 18266741281644713395", "245318 6 17679037133693982389", "2838139 119 18411131438016686901", "335352 9 18410575089928834862", "34934 24 18409726274640143466", "350125 39 18408040694073022036", "351380 180 18409166606442682377", "351380 3 8214145148774057577", "3545911 37 18407763638437953587", "474 4 18408040727567434819", "5104073 3 18260556576546726731", "59755656 215 18341621386992884164", "6328613 192 18261965158337968284", "633830 44 18411417354068527878", "636775 72 17765994292343804008", "8272917 22 18411702050001775726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39873, 10, -2 }, { 1219, 10, -2 }, { 273, 10, -2 }, { 74, 10, -2 }, { 997, 10, -2 }, { 58, 10, -2 }, { -3, 10, -2 }, { -78, 10, -1 }, { 64, 10, -2 }, { -119, 10, -2 }, { -7, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { -25, 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 { 86175, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 18, 23, 43, 29, 19, 13, 34, 42, 28, 24, 4, 37, 20, 16, 31, 15, 41, 38, 27, 11, 26, 6, 25, 21, 36, 30, 10, 32, 3, 7, 9, 2, 14, 8, 35, 44, 5, 17, 12, 40, 39, 33 } } } } }, 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 { "26", "1 -0.56", "10 0.28", "11 0.3", "12 0.62", "13 0.03", "14 0.03", "15 0.05", "16 0.12", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.53", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.57", "5 -0.73", "6 -0.55", "7 0.28" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 14 16 18 19 20 21 rings", "6 6 13 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 36 } } }