PC-Compounds ::= { { id { id cid 2136896 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 28, 18, 32, 19, 33, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 34, 17, 35, 36, 16, 18, 37, 19, 38, 20, 21, 24, 25, 19, 22, 39, 26, 40, 23, 27, 26, 30, 28, 41, 29, 42, 43, 44, 45, 46, 31, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 37088, 10, -4 }, { 52663, 10, -4 }, { 44749, 10, -4 }, { 6123, 10, -4 }, { -7402, 10, -4 }, { -21762, 10, -4 }, { 16204, 10, -4 }, { 12528, 10, -4 }, { -11513, 10, -4 }, { -169, 10, -3 }, { -7232, 10, -4 }, { 10193, 10, -4 }, { -24048, 10, -4 }, { 29927, 10, -4 }, { 21988, 10, -4 }, { -37327, 10, -4 }, { 12636, 10, -4 }, { 39444, 10, -4 }, { 3549, 10, -3 }, { -39019, 10, -4 }, { -48534, 10, -4 }, { -51686, 10, -4 }, { -62775, 10, -4 }, { 23949, 10, -4 }, { 3548, 10, -4 }, { -61199, 10, -4 }, { -5313, 10, -3 }, { 26214, 10, -4 }, { 5812, 10, -4 }, { -76433, 10, -4 }, { 17144, 10, -4 }, { 59699, 10, -4 }, { 48352, 10, -4 }, { -14048, 10, -4 }, { 2082, 10, -4 }, { 18601, 10, -4 }, { 33686, 10, -4 }, { 18955, 10, -4 }, { -30632, 10, -4 }, { -47521, 10, -4 }, { 31079, 10, -4 }, { -5533, 10, -4 }, { -6973, 10, -3 }, { -43485, 10, -4 }, { -57293, 10, -4 }, { -59607, 10, -4 }, { -128, 10, -3 }, { -7931, 10, -3 }, { -76806, 10, -4 }, { -84008, 10, -4 }, { 189, 10, -2 }, { 59534, 10, -4 }, { 55354, 10, -4 }, { 70092, 10, -4 }, { 55859, 10, -4 }, { 52664, 10, -4 }, { 39635, 10, -4 } }, y { { -52525, 10, -4 }, { 10431, 10, -4 }, { 34018, 10, -4 }, { -3512, 10, -4 }, { 30922, 10, -4 }, { 28589, 10, -4 }, { 5725, 10, -4 }, { 17884, 10, -4 }, { 10447, 10, -4 }, { 20435, 10, -4 }, { -619, 10, -4 }, { -15876, 10, -4 }, { 16739, 10, -4 }, { 3544, 10, -4 }, { 27342, 10, -4 }, { 10842, 10, -4 }, { -2672, 10, -3 }, { 12984, 10, -4 }, { 24829, 10, -4 }, { -3065, 10, -4 }, { 19028, 10, -4 }, { -8684, 10, -4 }, { -445, 10, -4 }, { -34697, 10, -4 }, { -2863, 10, -3 }, { 1341, 10, -3 }, { -23544, 10, -4 }, { -44766, 10, -4 }, { -38696, 10, -4 }, { -6229, 10, -4 }, { -46765, 10, -4 }, { 3562, 10, -4 }, { 4404, 10, -3 }, { -8133, 10, -4 }, { -19386, 10, -4 }, { -14472, 10, -4 }, { -5511, 10, -4 }, { 36593, 10, -4 }, { -9653, 10, -4 }, { 29848, 10, -4 }, { -33247, 10, -4 }, { -22838, 10, -4 }, { 19972, 10, -4 }, { -28539, 10, -4 }, { -27262, 10, -4 }, { -2657, 10, -3 }, { -40301, 10, -4 }, { -12064, 10, -4 }, { -12614, 10, -4 }, { 1578, 10, -4 }, { -54614, 10, -4 }, { 9345, 10, -4 }, { -6348, 10, -4 }, { 2334, 10, -4 }, { 50544, 10, -4 }, { 39486, 10, -4 }, { 50095, 10, -4 } }, z { { -1346, 10, -4 }, { 5708, 10, -4 }, { -6548, 10, -4 }, { 9452, 10, -4 }, { -8297, 10, -4 }, { -8201, 10, -4 }, { 553, 10, -3 }, { -791, 10, -4 }, { 932, 10, -4 }, { -3039, 10, -4 }, { 6956, 10, -4 }, { 16072, 10, -4 }, { -3029, 10, -4 }, { 758, 10, -3 }, { -4829, 10, -4 }, { -1346, 10, -4 }, { 5947, 10, -4 }, { 3543, 10, -4 }, { -263, 10, -3 }, { -166, 10, -3 }, { 602, 10, -4 }, { -54, 10, -4 }, { 1881, 10, -4 }, { 7054, 10, -4 }, { -4378, 10, -4 }, { 2208, 10, -4 }, { -439, 10, -4 }, { -2331, 10, -4 }, { -13763, 10, -4 }, { 363, 10, -3 }, { -12739, 10, -4 }, { -4614, 10, -4 }, { 294, 10, -3 }, { 10735, 10, -4 }, { 2262, 10, -3 }, { 22955, 10, -4 }, { 12235, 10, -4 }, { -9656, 10, -4 }, { -3672, 10, -4 }, { 935, 10, -4 }, { 1512, 10, -3 }, { -5448, 10, -4 }, { 3718, 10, -4 }, { -1881, 10, -4 }, { 898, 10, -3 }, { -873, 10, -3 }, { -21832, 10, -4 }, { -5176, 10, -4 }, { 12515, 10, -4 }, { 494, 10, -3 }, { -20035, 10, -4 }, { -13905, 10, -4 }, { -6277, 10, -4 }, { -1447, 10, -4 }, { -1632, 10, -4 }, { 1191, 10, -3 }, { 5616, 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 "00209B4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1465925, 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 { 5209, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18265332799297855441", "10906281 52 18041012764507072441", "11014199 57 17836365947795949288", "11135926 11 18410566310741271373", "11136131 41 18262787571149329730", "11181472 205 18341332181614071881", "11421498 54 17988649571011095425", "11445158 3 17606117535994063629", "11488393 25 18338528438592325762", "11513181 2 18272650156407422279", "11719270 70 18410849988619557625", "11963148 33 18334569174968413683", "12293681 25 17969245385561748499", "12788726 201 17689421012243778234", "1361 2 18337111275520255472", "13692114 37 18195797686148357315", "14028597 1 17632026277118255177", "14040221 310 17122545841314873156", "14790565 3 18266740370916129729", "15274700 242 18120067719342336152", "15927050 60 18270400623808734086", "17492 89 18266456508501604873", "17909252 39 18196938773001562050", "18681886 176 18337103591919183152", "19319366 153 18272926163135714900", "1979834 28 18341881970626454411", "20028762 73 18411698824507437324", "21197605 99 18262241144013879547", "21344244 181 18200329817606997972", "21344244 246 18340212869701550422", "21521721 280 18268435809483371985", "23559900 14 18193547866546593153", "25019877 29 18264489653682299332", "255183 451 18126285233747913879", "38695281 34 18340206387835894511", "4017518 198 18269567177658412438", "4280585 95 17760640374209514554", "4461854 278 18051148174635952763", "46194498 28 18266175024603163291", "5265222 85 18193566777440793028", "59755656 215 18335143076554643590", "6669772 16 18341618152766511326", "6700243 42 16835741028980012718", "6823239 73 18051123701378900491", "9658208 31 17983291814311043856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64517, 10, -2 }, { 1404, 10, -2 }, { 657, 10, -2 }, { 98, 10, -2 }, { 1909, 10, -2 }, { 713, 10, -2 }, { 3, 10, -2 }, { -527, 10, -2 }, { 73, 10, -2 }, { -989, 10, -2 }, { -187, 10, -2 }, { -41, 10, -2 }, { 49, 10, -2 }, { 26, 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 { 1431724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 35, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 49, 69, 58, 3, 56, 32, 15, 61, 50, 62, 4, 9, 57, 12, 63, 20, 45, 36, 25, 37, 67, 18, 23, 51, 55, 2, 24, 43, 21, 31, 47, 22, 13, 52, 66, 35, 14, 17, 5, 59, 65, 6, 48, 39, 19, 41, 27, 68, 70, 8, 40, 10, 42, 7, 60, 44, 54, 28, 30, 11, 16, 53, 34, 38, 29, 26, 33, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.35", "11 -0.05", "12 0.51", "13 0.35", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.14", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.19", "29 -0.15", "3 -0.36", "30 0.14", "31 -0.15", "32 0.28", "33 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "5 -0.45", "51 0.15", "6 -0.45", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 5, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 9 10 13 rings", "6 16 20 21 22 23 26 rings", "6 17 24 25 28 29 31 rings", "6 4 7 8 9 10 11 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 33, 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 } } }