PC-Compounds ::= { { id { id cid 46947924 }, 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 }, element { cl, f, f, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 33, 33, 33, 11, 14, 16, 32, 16, 21, 40, 14, 20, 32, 49, 50, 12, 15, 16, 13, 34, 35, 14, 17, 36, 37, 38, 18, 19, 22, 23, 20, 39, 41, 25, 26, 24, 42, 27, 43, 28, 32, 29, 44, 30, 45, 28, 46, 47, 31, 33, 31, 48 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 15, below 16, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 70527, 10, -4 }, { 48531, 10, -4 }, { 58559, 10, -4 }, { 67979, 10, -4 }, { -11014, 10, -4 }, { 11537, 10, -4 }, { -33838, 10, -4 }, { 17157, 10, -4 }, { -33827, 10, -4 }, { -38957, 10, -4 }, { -3645, 10, -4 }, { -11763, 10, -4 }, { -24884, 10, -4 }, { -23835, 10, -4 }, { -417, 10, -4 }, { 9188, 10, -4 }, { -37135, 10, -4 }, { -38927, 10, -4 }, { -47912, 10, -4 }, { -45771, 10, -4 }, { 29895, 10, -4 }, { -37184, 10, -4 }, { -42413, 10, -4 }, { -38926, 10, -4 }, { 36563, 10, -4 }, { 35783, 10, -4 }, { -44158, 10, -4 }, { -42412, 10, -4 }, { 49118, 10, -4 }, { 4834, 10, -3 }, { 55008, 10, -4 }, { -37103, 10, -4 }, { 55935, 10, -4 }, { -8057, 10, -4 }, { -1219, 10, -3 }, { -9583, 10, -4 }, { 5886, 10, -4 }, { 4727, 10, -4 }, { -57825, 10, -4 }, { 1362, 10, -3 }, { -53939, 10, -4 }, { -34461, 10, -4 }, { -43807, 10, -4 }, { 31869, 10, -4 }, { 31241, 10, -4 }, { -46871, 10, -4 }, { -4392, 10, -3 }, { 52804, 10, -4 }, { -41562, 10, -4 }, { -37676, 10, -4 } }, y { { 487, 10, -3 }, { 22837, 10, -4 }, { 28576, 10, -4 }, { 14452, 10, -4 }, { -3401, 10, -3 }, { -29587, 10, -4 }, { 34983, 10, -4 }, { -12, 10, -1 }, { -36768, 10, -4 }, { 51242, 10, -4 }, { -2337, 10, -3 }, { -10287, 10, -4 }, { -1566, 10, -3 }, { -28971, 10, -4 }, { -27687, 10, -4 }, { -22169, 10, -4 }, { -944, 10, -3 }, { 4516, 10, -4 }, { -17043, 10, -4 }, { -30473, 10, -4 }, { -7907, 10, -4 }, { 14292, 10, -4 }, { 8205, 10, -4 }, { 27758, 10, -4 }, { 2588, 10, -4 }, { -14366, 10, -4 }, { 2167, 10, -3 }, { 31447, 10, -4 }, { 662, 10, -3 }, { -10336, 10, -4 }, { 159, 10, -4 }, { 37957, 10, -4 }, { 17902, 10, -4 }, { -3315, 10, -4 }, { -5194, 10, -4 }, { -30347, 10, -4 }, { -36662, 10, -4 }, { -19927, 10, -4 }, { -12758, 10, -4 }, { -6646, 10, -4 }, { -36673, 10, -4 }, { 11333, 10, -4 }, { 711, 10, -4 }, { 7546, 10, -4 }, { -22558, 10, -4 }, { 24531, 10, -4 }, { 41688, 10, -4 }, { -15467, 10, -4 }, { 54538, 10, -4 }, { 58555, 10, -4 } }, z { { 15619, 10, -4 }, { -18527, 10, -4 }, { -108, 10, -4 }, { -13604, 10, -4 }, { -61, 10, -4 }, { 10609, 10, -4 }, { 24487, 10, -4 }, { -3978, 10, -4 }, { 5942, 10, -4 }, { 9147, 10, -4 }, { -658, 10, -3 }, { -5962, 10, -4 }, { -1846, 10, -4 }, { 1496, 10, -4 }, { -20864, 10, -4 }, { 1125, 10, -4 }, { -632, 10, -4 }, { -3945, 10, -4 }, { 3877, 10, -4 }, { 6995, 10, -4 }, { 629, 10, -4 }, { 5851, 10, -4 }, { -16938, 10, -4 }, { 2655, 10, -4 }, { -5696, 10, -4 }, { 115, 10, -2 }, { -20134, 10, -4 }, { -10339, 10, -4 }, { -115, 10, -3 }, { 16044, 10, -4 }, { 9719, 10, -4 }, { 12862, 10, -4 }, { -8195, 10, -4 }, { 1635, 10, -4 }, { -1564, 10, -3 }, { -26258, 10, -4 }, { -20905, 10, -4 }, { -26619, 10, -4 }, { 502, 10, -3 }, { -11872, 10, -4 }, { 10551, 10, -4 }, { 15963, 10, -4 }, { -24695, 10, -4 }, { -14159, 10, -4 }, { 16895, 10, -4 }, { -30255, 10, -4 }, { -13533, 10, -4 }, { 24526, 10, -4 }, { -56, 10, -4 }, { 16073, 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 "02CC5E5400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1046626, 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 { 40711, 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 { "100830 2 18335713719333445836", "10675989 125 17403735545828132641", "10928967 22 8573555760287649649", "11135609 149 16199327391105720828", "11135609 201 18200308811101320817", "11227688 84 10878547730670138629", "11477941 20 17915163835954035623", "12107183 9 18044923589991643010", "12390115 104 18335147487797611646", "12422481 6 17530959134350058708", "12596602 18 17458619081302989010", "12788726 201 18337959020449675082", "13560911 43 18189896607131144865", "13726171 33 18341341049560729712", "13965767 371 17609221152350235503", "14347329 18 18272088275609797480", "14790565 3 18261391200251121310", "14863182 85 7961365772566571943", "15119646 57 16988284158429051441", "15163728 17 18201446817856650623", "15347590 135 18041007284424482163", "15484559 13 14463528224810283186", "15513586 35 17981043338295227641", "15968369 153 17987221412464239305", "16067689 391 16556240899706107788", "16708801 149 18269540651001875848", "16728433 281 18341349837982149764", "16992779 147 17333383298973151073", "18393751 57 18263093145820060307", "18603816 31 11243074386333801008", "19246450 95 17177964065920977690", "19309040 13 17487620719737316957", "19315092 285 12615335155432718733", "20691028 202 18196939864160950457", "21033650 10 18192174744270046342", "21458453 9 13190915293495658212", "21796203 349 17250086943642504195", "22122407 14 18186522137669011656", "22956985 138 16600987045928469235", "23398203 216 18127709140409080201", "23522609 53 17386017161365566662", "23559900 14 18196096542963885590", "2838139 119 18059844035646670570", "3117164 225 18043236947354360778", "397830 11 11386657368787136630", "4144715 1 18335425655929689850", "4197921 191 18260550073623439406", "44280116 191 17120599215617100312", "4616759 239 17461433913259439520", "48014 12 18188219800496744964", "5104073 3 17895185580770746218", "5372103 7 17389073713359561821", "550186 7 18272658977562859751", "550186 72 18338795744888053703", "57527585 21 18059279965170898813", "6036956 94 18408605859829427725", "6201320 215 18271523221692821480", "6608658 132 18200023070774023599", "9849439 229 18123480384397505773", "9981440 41 18337386033801599147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62662, 10, -2 }, { 1647, 10, -2 }, { 567, 10, -2 }, { 17, 10, -1 }, { 253, 10, -1 }, { 295, 10, -2 }, { -17, 10, -2 }, { 1249, 10, -2 }, { 129, 10, -2 }, { -856, 10, -2 }, { 129, 10, -2 }, { 5, 10, -2 }, { 96, 10, -2 }, { -166, 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 { 1384431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 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 { 2, 195, 79, 81, 88, 203, 213, 228, 221, 107, 159, 141, 44, 140, 230, 202, 98, 126, 186, 205, 170, 209, 197, 171, 174, 48, 175, 231, 218, 219, 163, 194, 136, 67, 151, 19, 224, 149, 226, 95, 109, 101, 83, 176, 91, 161, 89, 70, 73, 9, 113, 152, 99, 153, 102, 96, 210, 198, 217, 49, 173, 196, 167, 110, 157, 62, 32, 215, 204, 212, 227, 69, 5, 208, 100, 206, 143, 150, 158, 105, 229, 201, 142, 52, 92, 155, 46, 144, 87, 25, 41, 200, 65, 146, 4, 104, 68, 45, 223, 29, 33, 168, 66, 108, 180, 137, 97, 84, 51, 214, 220, 187, 74, 56, 118, 178, 75, 148, 160, 177, 125, 132, 169, 225, 165, 90, 78, 28, 82, 183, 115, 116, 50, 61, 57, 86, 93, 162, 71, 60, 138, 55, 182, 184, 147, 111, 117, 77, 36, 58, 192, 76, 72, 130, 179, 80, 164, 59, 31, 103, 191, 123, 39, 172, 18, 166, 216, 27, 94, 63, 207, 106, 139, 188, 119, 24, 1, 21, 114, 85, 121, 185, 120, 199, 124, 22, 211, 64, 10, 156, 181, 3, 34, 129, 145, 133, 6, 23, 112, 11, 154, 127, 8, 53, 122, 30, 54, 193, 42, 37, 47, 222, 38, 40, 7, 128, 131, 43, 35, 189, 15, 26, 20, 13, 12, 190, 134, 17, 16, 14, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.8", "11 0.34", "12 0.14", "13 -0.14", "14 0.39", "16 0.57", "19 -0.15", "2 -0.34", "20 0.16", "21 0.12", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.15", "31 0.18", "32 0.54", "33 1.16", "39 0.15", "4 -0.34", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.36", "50 0.37", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.62" } }, { 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 { 66, 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 { "8", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 5 11 12 13 14 rings", "6 18 22 23 24 27 28 rings", "6 21 25 26 29 30 31 rings", "6 9 13 14 17 19 20 rings" } } }, count { heavy-atom 33, 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 4 } } }