PC-Compounds ::= { { id { id cid 37825 }, 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 }, element { cl, o, n, n, c, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 19, 5, 30, 6, 8, 9, 6, 12, 6, 7, 11, 8, 13, 14, 10, 22, 23, 12, 24, 25, 15, 16, 26, 27, 17, 28, 18, 29, 19, 31, 20, 32, 18, 33, 34, 21, 21, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 11, 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 }, conformers { { x { { 34218, 10, -4 }, { -113, 10, -3 }, { -1833, 10, -3 }, { -3932, 10, -4 }, { -33, 10, -4 }, { -7596, 10, -4 }, { -8831, 10, -4 }, { -19375, 10, -4 }, { -27219, 10, -4 }, { -19608, 10, -4 }, { 14379, 10, -4 }, { -12894, 10, -4 }, { -7603, 10, -4 }, { -28797, 10, -4 }, { 17332, 10, -4 }, { 24711, 10, -4 }, { -17119, 10, -4 }, { -2761, 10, -3 }, { 30581, 10, -4 }, { 3796, 10, -3 }, { 40895, 10, -4 }, { -36208, 10, -4 }, { -30301, 10, -4 }, { -26413, 10, -4 }, { -11881, 10, -4 }, { -6961, 10, -4 }, { -20455, 10, -4 }, { 473, 10, -4 }, { -3699, 10, -3 }, { -9905, 10, -4 }, { 9356, 10, -4 }, { 22767, 10, -4 }, { -16433, 10, -4 }, { -34918, 10, -4 }, { 45993, 10, -4 }, { 51266, 10, -4 } }, y { { -1071, 10, -4 }, { 279, 10, -4 }, { -8076, 10, -4 }, { -23886, 10, -4 }, { 673, 10, -4 }, { -11933, 10, -4 }, { 1161, 10, -3 }, { 5712, 10, -4 }, { -17595, 10, -4 }, { -30835, 10, -4 }, { 1169, 10, -4 }, { -34475, 10, -4 }, { 25351, 10, -4 }, { 13658, 10, -4 }, { -29, 10, -4 }, { 2817, 10, -4 }, { 33339, 10, -4 }, { 27549, 10, -4 }, { 417, 10, -4 }, { 3264, 10, -4 }, { 2063, 10, -4 }, { -1885, 10, -3 }, { -14358, 10, -4 }, { -38831, 10, -4 }, { -29929, 10, -4 }, { -43575, 10, -4 }, { -36682, 10, -4 }, { 29824, 10, -4 }, { 9368, 10, -4 }, { 3569, 10, -4 }, { -1327, 10, -4 }, { 3827, 10, -4 }, { 4416, 10, -3 }, { 33968, 10, -4 }, { 4558, 10, -4 }, { 243, 10, -3 } }, z { { 29061, 10, -4 }, { -24525, 10, -4 }, { 2414, 10, -4 }, { -8707, 10, -4 }, { -10339, 10, -4 }, { -5456, 10, -4 }, { -4463, 10, -4 }, { 286, 10, -3 }, { 8604, 10, -4 }, { 9686, 10, -4 }, { -5621, 10, -4 }, { -3607, 10, -4 }, { -5667, 10, -4 }, { 9126, 10, -4 }, { 7968, 10, -4 }, { -14861, 10, -4 }, { 677, 10, -4 }, { 8007, 10, -4 }, { 12306, 10, -4 }, { -10524, 10, -4 }, { 306, 10, -3 }, { 2465, 10, -4 }, { 18606, 10, -4 }, { 12808, 10, -4 }, { 17433, 10, -4 }, { -2203, 10, -4 }, { -11232, 10, -4 }, { -11354, 10, -4 }, { 14795, 10, -4 }, { -27116, 10, -4 }, { 15245, 10, -4 }, { -25498, 10, -4 }, { -61, 10, -4 }, { 12859, 10, -4 }, { -17719, 10, -4 }, { 6295, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000093C100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624211, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35713, 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 17839778913239990248", "10369192 42 16196498618334638152", "1100329 8 16179879654086858212", "11112241 14 17056924457643916066", "11582403 64 17340931561628608924", "11725454 13 17631436874508775108", "12173636 292 18339360769020938084", "12539773 59 17680110136751621203", "12553582 1 18121225547461661114", "12716301 132 18343025471356540434", "12788726 201 18188783871262186579", "12824470 246 17459745019864394267", "13004483 165 18266165322166403955", "13140716 1 18123771995533263587", "13294875 104 17480574954383462340", "13538477 17 18259987084867768820", "13583140 156 17917129673067176514", "13681431 1 17548118391648245047", "14178342 30 18336814352142286970", "14817 1 13456152492796620150", "15230672 131 18048614633974348814", "15295992 7 17703224010456278696", "15375462 189 17751647790633166067", "16110190 28 17828468186530230002", "16752209 62 18409444808480253247", "16945 1 18411426123922020181", "18219364 16 16702302364817251176", "18981168 100 16558177345698788568", "19049666 15 17916883317547512358", "20510252 161 18271257057414157985", "20600515 1 17983882213331271139", "21421861 104 16682041968805990971", "21524375 3 17984979289343474629", "21650355 55 18338516472786558131", "21731228 192 18194954141469963704", "22112679 90 18048904049278906799", "23402539 116 18343864442163698239", "23419403 2 11158293351446130148", "23493267 7 18270689675471127536", "23559900 14 18198080113726836278", "23598294 1 18336280019012340716", "27216 239 17415811778261594000", "2748010 2 18051164460940208319", "34934 24 17763479695636982701", "350125 39 18050864225213805207", "35225 105 18341320124315955082", "392239 28 17829046864294712216", "394222 165 16811854409143381045", "427121 178 17983600523537864545", "495365 180 17473260973287912077", "5845 1 11923986969380708109", "58807428 26 18120386362765631377", "6049 1 17632302328062784712", "7097593 13 18042115476000969954", "7364860 26 17403465065856091781", "77492 1 17676783044872944732", "81228 2 18341884242595373839", "84936 182 17480307764373422873", "90316 7 18267875054225985899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41821, 10, -2 }, { 575, 10, -2 }, { 354, 10, -2 }, { 185, 10, -2 }, { 558, 10, -2 }, { 98, 10, -2 }, { -52, 10, -2 }, { -11, 10, -1 }, { -243, 10, -2 }, { -484, 10, -2 }, { -25, 10, -2 }, { 178, 10, -2 }, { 1, 10, -1 }, { -29, 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 { 922418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 227, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 7, 11, 2, 10, 6, 12, 8, 4, 5, 9, 1 } } } } }, 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", "11 -0.14", "12 0.25", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.68", "20 -0.15", "21 -0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.7", "5 0.63", "6 0.44", "7 -0.14", "8 0.1", "9 0.37" } }, { 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 { 18, 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 2 donor", "3 3 4 6 cation", "5 3 5 6 7 8 rings", "6 11 15 16 19 20 21 rings", "6 3 4 6 9 10 12 rings", "6 7 8 13 14 17 18 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 1 } } }