PC-Compounds ::= { { id { id cid 69366036 }, 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 }, element { br, o, o, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 18, 25, 20, 26, 8, 9, 10, 12, 12, 13, 8, 21, 15, 21, 11, 14, 27, 28, 16, 17, 13, 15, 29, 18, 30, 31, 32, 19, 22, 33, 23, 34, 20, 20, 35, 36, 24, 24, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 8, top 9, bottom 10, below 12, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -33911, 10, -4 }, { 32189, 10, -4 }, { 47555, 10, -4 }, { -1327, 10, -3 }, { 5945, 10, -4 }, { -10066, 10, -4 }, { 11007, 10, -4 }, { -4732, 10, -4 }, { -17622, 10, -4 }, { -2537, 10, -3 }, { 8363, 10, -4 }, { -6322, 10, -4 }, { 13603, 10, -4 }, { -5383, 10, -4 }, { 16076, 10, -4 }, { -24148, 10, -4 }, { -38011, 10, -4 }, { 26834, 10, -4 }, { 29219, 10, -4 }, { 34626, 10, -4 }, { -1807, 10, -4 }, { -35565, 10, -4 }, { -49427, 10, -4 }, { -48205, 10, -4 }, { 38573, 10, -4 }, { 49849, 10, -4 }, { -2364, 10, -3 }, { -23119, 10, -4 }, { -12172, 10, -4 }, { 1002, 10, -4 }, { 738, 10, -4 }, { -86, 10, -2 }, { -14339, 10, -4 }, { -40038, 10, -4 }, { 3544, 10, -3 }, { -5881, 10, -4 }, { -59278, 10, -4 }, { -57201, 10, -4 }, { 42182, 10, -4 }, { 47133, 10, -4 }, { 31518, 10, -4 }, { 4648, 10, -3 }, { 44727, 10, -4 }, { 60599, 10, -4 } }, y { { 37188, 10, -4 }, { 1148, 10, -3 }, { 7823, 10, -4 }, { -8385, 10, -4 }, { 2952, 10, -4 }, { -16041, 10, -4 }, { -13188, 10, -4 }, { -10049, 10, -4 }, { -22072, 10, -4 }, { -613, 10, -4 }, { -5392, 10, -4 }, { -1181, 10, -4 }, { 884, 10, -4 }, { -30206, 10, -4 }, { -7245, 10, -4 }, { 12331, 10, -4 }, { -6235, 10, -4 }, { 5327, 10, -4 }, { -2699, 10, -4 }, { 3531, 10, -4 }, { -17253, 10, -4 }, { 19654, 10, -4 }, { 1089, 10, -4 }, { 14033, 10, -4 }, { 3127, 10, -4 }, { 2114, 10, -3 }, { -20951, 10, -4 }, { -27372, 10, -4 }, { 571, 10, -4 }, { -32419, 10, -4 }, { -25535, 10, -4 }, { -39898, 10, -4 }, { 16816, 10, -4 }, { -16152, 10, -4 }, { -4016, 10, -4 }, { -22026, 10, -4 }, { -3271, 10, -4 }, { 19603, 10, -4 }, { 9448, 10, -4 }, { -2035, 10, -4 }, { -417, 10, -3 }, { 2228, 10, -3 }, { 28359, 10, -4 }, { 23098, 10, -4 } }, z { { -1096, 10, -3 }, { 1782, 10, -3 }, { -482, 10, -3 }, { 7662, 10, -4 }, { 18642, 10, -4 }, { -15558, 10, -4 }, { -26833, 10, -4 }, { -4668, 10, -4 }, { 12509, 10, -4 }, { 4201, 10, -4 }, { -43, 10, -2 }, { 18946, 10, -4 }, { 7087, 10, -4 }, { 16111, 10, -4 }, { -15908, 10, -4 }, { -851, 10, -4 }, { 5998, 10, -4 }, { 6881, 10, -4 }, { -15769, 10, -4 }, { -4509, 10, -4 }, { -26072, 10, -4 }, { -4107, 10, -4 }, { 2745, 10, -4 }, { -2311, 10, -4 }, { 27445, 10, -4 }, { -9381, 10, -4 }, { 21624, 10, -4 }, { 4622, 10, -4 }, { 28153, 10, -4 }, { 7505, 10, -4 }, { 23885, 10, -4 }, { 20101, 10, -4 }, { -2245, 10, -4 }, { 985, 10, -3 }, { -24607, 10, -4 }, { -349, 10, -2 }, { 4142, 10, -4 }, { -4798, 10, -4 }, { 35605, 10, -4 }, { 22985, 10, -4 }, { 31541, 10, -4 }, { -19733, 10, -4 }, { -2943, 10, -4 }, { -8965, 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 "0422711400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1115811, 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 { 51043, 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 { "10498660 4 18190182274534513093", "10764073 3 16964043044539203858", "10871710 139 16974195372169716233", "10948715 1 18334298634523991023", "11582403 64 17914020240465558643", "11640471 11 16950861227557090661", "11720765 8 16548887223862852573", "11725454 13 18272364265528389251", "12173636 292 18187639262482999290", "12236239 1 16877943871229038499", "12403259 415 17560803285398945649", "12596602 18 16950571020621996289", "12730499 353 17704357658763808271", "12788726 201 16736959095800344507", "12892183 10 16660366973938007225", "12969540 114 17418367008740125092", "13540713 4 16198457883487503662", "13583140 156 18342174531372756866", "13911987 19 17417827183033108980", "14739800 52 18041835238023313552", "15163728 17 18263937539873258141", "15209294 21 17023186067287055428", "15219462 58 17902208324940839530", "15238133 3 18334002887967367168", "17349148 13 16950572064937047451", "17492 54 17131837555543477637", "18186145 218 17060615607411855912", "18219364 16 17345491425348630078", "192875 21 16629968703203712470", "19862831 5 15195566797136409349", "200 152 14620802599643162810", "21033648 29 18131630088624664200", "21756936 100 18262510511583153812", "22182313 1 16485840514293363542", "22393880 68 16272205267456311425", "23114952 82 17772479988710886397", "23227448 37 18117003384129662213", "23419403 2 16885791940130644283", "23493267 7 18339088180621453458", "23557571 272 18340219565417849547", "23559900 14 18409738331104122566", "238 59 17346027853636301861", "2748010 2 16485566748925315606", "2838139 119 18410290315747899740", "3472631 163 18187365385826175061", "44802255 64 18198642106266703668", "7808743 9 18260834838186889724", "7970288 3 11743537904760665821", "9849439 229 17752488647290143725", "9981440 41 17822019666506426193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50935, 10, -2 }, { 889, 10, -2 }, { 284, 10, -2 }, { 237, 10, -2 }, { 29, 10, -2 }, { 114, 10, -2 }, { -88, 10, -2 }, { 688, 10, -2 }, { 198, 10, -2 }, { -261, 10, -2 }, { 27, 10, -2 }, { 24, 10, -1 }, { -88, 10, -2 }, { -3, 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 { 1112359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 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 { 1, 11, 12, 4, 5, 6, 10, 9, 7, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 0.36", "12 0.79", "13 0.18", "15 0.31", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.47", "22 0.11", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "29 0.06", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.63", "5 -0.63", "6 -0.62", "7 -0.62", "8 0.67", "9 0.5" } }, { 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 { 42, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 4 5 12 cation", "3 4 6 8 cation", "3 6 7 21 cation", "6 10 16 17 22 23 24 rings", "6 11 13 15 18 19 20 rings", "6 4 5 8 11 12 13 rings", "6 6 7 8 11 15 21 rings" } } }, count { heavy-atom 26, 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 } } }