PC-Compounds ::= { { id { id cid 46913220 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 20, 13, 6, 11, 12, 7, 13, 29, 12, 18, 7, 8, 26, 27, 28, 9, 10, 16, 30, 17, 31, 18, 32, 33, 14, 19, 19, 20, 22, 21, 34, 21, 35, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 26, 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 }, conformers { { x { { -27637, 10, -4 }, { -5202, 10, -4 }, { 20207, 10, -4 }, { -128, 10, -3 }, { 22395, 10, -4 }, { 21234, 10, -4 }, { 12898, 10, -4 }, { 35757, 10, -4 }, { 42741, 10, -4 }, { 42062, 10, -4 }, { 1457, 10, -3 }, { 24766, 10, -4 }, { -9823, 10, -4 }, { -23556, 10, -4 }, { -4548, 10, -3 }, { 56033, 10, -4 }, { 55351, 10, -4 }, { 16039, 10, -4 }, { -34087, 10, -4 }, { -40986, 10, -4 }, { 62336, 10, -4 }, { -59071, 10, -4 }, { -49135, 10, -4 }, { -67519, 10, -4 }, { -62614, 10, -4 }, { 16708, 10, -4 }, { 1474, 10, -3 }, { 1526, 10, -3 }, { -5322, 10, -4 }, { 37948, 10, -4 }, { 36989, 10, -4 }, { 10152, 10, -4 }, { 29669, 10, -4 }, { 61473, 10, -4 }, { 60277, 10, -4 }, { 1284, 10, -3 }, { -33673, 10, -4 }, { 72687, 10, -4 }, { -63026, 10, -4 }, { -45258, 10, -4 }, { -78051, 10, -4 }, { -69402, 10, -4 } }, y { { 10338, 10, -4 }, { -13206, 10, -4 }, { -11473, 10, -4 }, { 838, 10, -3 }, { -33184, 10, -4 }, { 3613, 10, -4 }, { 8579, 10, -4 }, { 823, 10, -3 }, { 10263, 10, -4 }, { 10418, 10, -4 }, { -17893, 10, -4 }, { -2106, 10, -3 }, { -261, 10, -3 }, { -1363, 10, -4 }, { -3431, 10, -4 }, { 14485, 10, -4 }, { 1464, 10, -3 }, { -3128, 10, -3 }, { -10136, 10, -4 }, { 9108, 10, -4 }, { 16674, 10, -4 }, { -6569, 10, -4 }, { 18877, 10, -4 }, { 3057, 10, -4 }, { 15545, 10, -4 }, { 7733, 10, -4 }, { 2601, 10, -4 }, { 19033, 10, -4 }, { 16709, 10, -4 }, { 8578, 10, -4 }, { 8775, 10, -4 }, { -12604, 10, -4 }, { -18678, 10, -4 }, { 16062, 10, -4 }, { 16307, 10, -4 }, { -39643, 10, -4 }, { -20142, 10, -4 }, { 19951, 10, -4 }, { -16232, 10, -4 }, { 2854, 10, -3 }, { 758, 10, -4 }, { 22813, 10, -4 } }, z { { 642, 10, -4 }, { 14735, 10, -4 }, { -3918, 10, -4 }, { 7229, 10, -4 }, { 204, 10, -4 }, { -1977, 10, -4 }, { 10025, 10, -4 }, { -16, 10, -2 }, { -13502, 10, -4 }, { 10646, 10, -4 }, { -14582, 10, -4 }, { 4697, 10, -4 }, { 9725, 10, -4 }, { 6208, 10, -4 }, { 2201, 10, -4 }, { -13157, 10, -4 }, { 10994, 10, -4 }, { -1181, 10, -3 }, { 7383, 10, -4 }, { -1811, 10, -4 }, { -908, 10, -4 }, { 459, 10, -4 }, { -7503, 10, -4 }, { -5238, 10, -4 }, { -9141, 10, -4 }, { -11119, 10, -4 }, { 1902, 10, -3 }, { 12321, 10, -4 }, { 3039, 10, -4 }, { -23108, 10, -4 }, { 20101, 10, -4 }, { -22909, 10, -4 }, { 14035, 10, -4 }, { -22423, 10, -4 }, { 20529, 10, -4 }, { -17852, 10, -4 }, { 11462, 10, -4 }, { -637, 10, -4 }, { 3442, 10, -4 }, { -10503, 10, -4 }, { -6638, 10, -4 }, { -13535, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBD6C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465085, 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 { 40699, 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 { "10595046 47 18341610383249819565", "10693767 8 17417537913049439974", "10835480 77 18410286974716841821", "10906281 52 18114479910581424520", "11719270 70 18341607101747573698", "12166972 35 12612753518766939079", "12236239 1 16443341009371443857", "12633257 1 16805322244932252532", "12730499 353 18413393146087510203", "12788726 201 16916791734657617577", "12977781 61 17677917711098917434", "13150687 139 17917721214670531038", "13257819 101 17967805063814878924", "13540713 5 17629497297363512482", "13668630 136 16415477182138554837", "13673619 4 13768467745324782920", "13685833 64 10447929477238422197", "13911987 19 18199764698516406128", "13968360 50 18341895182473721502", "14118638 360 18342738486675591877", "14251764 30 10231767686236371968", "14341114 176 8718823197846943879", "15475509 35 12535351138993763548", "15537594 2 17560796641659551959", "15849732 13 18260830432615801284", "15880784 105 9367047992412564093", "15961568 22 18040155106376689045", "17980427 23 17386571391633381438", "1813 80 14620499105044463371", "18222031 100 14548727392529825777", "18335252 98 18335144215902904995", "18608769 82 18262243343522405819", "20197701 30 18271248317757051838", "20554085 129 18130492120624163210", "20567600 254 18271807947684714620", "20645477 70 18200314316780343479", "21033648 29 17168707406850743965", "21285901 2 18187081698550624557", "21344244 181 16629980901037356750", "21403212 168 18411130334911530050", "21521239 73 16988855964673205934", "21792934 111 11025795397893728383", "22393880 68 17774431801990908215", "23559900 14 18126000468926682411", "23569914 152 16551165433367722669", "23622692 88 12901545753971471312", "24771750 20 17899428764105423109", "2838139 119 18261950851168512556", "3004659 81 18336543794276155851", "3103668 31 17911512417974028551", "3298306 158 18341050804360507002", "3411729 13 18260544511799397618", "3472631 163 17458349670910173749", "4072396 5 18336255800256196512", "4340502 62 18343300379423331014", "5104073 3 18261680260144969059", "57634706 306 17986093322673040272", "59755656 215 18412542119850835305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 1657, 10, -2 }, { 265, 10, -2 }, { 129, 10, -2 }, { 112, 10, -1 }, { 244, 10, -2 }, { -11, 10, -2 }, { -1059, 10, -2 }, { -325, 10, -2 }, { -231, 10, -2 }, { -66, 10, -2 }, { -91, 10, -2 }, { 4, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1074174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2646, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 160, 66, 165, 86, 44, 151, 162, 172, 76, 71, 95, 152, 133, 72, 195, 113, 183, 136, 58, 145, 69, 51, 139, 158, 73, 127, 115, 130, 134, 32, 140, 155, 65, 125, 106, 164, 41, 4, 176, 131, 85, 100, 15, 182, 159, 84, 156, 90, 88, 137, 43, 37, 174, 112, 185, 53, 180, 186, 126, 192, 89, 101, 132, 57, 193, 62, 187, 105, 60, 189, 74, 96, 92, 108, 194, 49, 75, 117, 24, 33, 52, 98, 170, 124, 144, 120, 2, 114, 70, 179, 87, 169, 150, 31, 67, 163, 168, 149, 18, 128, 171, 153, 111, 48, 97, 142, 109, 56, 102, 157, 17, 83, 68, 147, 26, 47, 45, 19, 167, 173, 36, 175, 59, 161, 38, 118, 21, 34, 91, 116, 16, 122, 30, 3, 77, 104, 99, 138, 78, 177, 121, 184, 178, 39, 35, 40, 80, 93, 50, 123, 20, 103, 181, 46, 25, 143, 63, 129, 61, 188, 12, 166, 54, 141, 107, 42, 110, 29, 191, 82, 148, 79, 135, 94, 7, 119, 190, 154, 22, 10, 14, 8, 55, 13, 28, 11, 9, 27, 23, 146, 6, 5, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 -0.15", "11 -0.3", "12 0.04", "13 0.71", "14 0.05", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.37", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.4", "7 0.3", "8 -0.14", "9 -0.15" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "3 3 5 12 cation", "5 1 14 15 19 20 rings", "5 3 5 11 12 18 rings", "6 15 20 22 23 24 25 rings", "6 8 9 10 16 17 21 rings" } } }, count { heavy-atom 25, 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 2 } } }