PC-Compounds ::= { { id { id cid 3256848 }, 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, 58, 59 }, element { 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35 }, aid2 { 21, 24, 7, 9, 36, 8, 9, 12, 21, 42, 17, 24, 45, 8, 11, 13, 10, 15, 16, 12, 37, 14, 14, 38, 39, 18, 40, 19, 41, 18, 19, 43, 44, 21, 22, 26, 27, 29, 24, 25, 28, 30, 33, 31, 46, 32, 47, 34, 48, 49, 50, 51, 35, 52, 32, 53, 54, 55, 56, 57, 35, 58, 59 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 58, 59 }, conformers { { x { { -54018, 10, -4 }, { 58776, 10, -4 }, { -8029, 10, -4 }, { -4595, 10, -4 }, { -5708, 10, -3 }, { 5649, 10, -3 }, { -20511, 10, -4 }, { -181, 10, -2 }, { 1139, 10, -4 }, { 1533, 10, -3 }, { -33313, 10, -4 }, { -44034, 10, -4 }, { -28989, 10, -4 }, { -41933, 10, -4 }, { 20575, 10, -4 }, { 23799, 10, -4 }, { 42767, 10, -4 }, { 34295, 10, -4 }, { 3752, 10, -3 }, { -759, 10, -2 }, { -61211, 10, -4 }, { -83433, 10, -4 }, { 78166, 10, -4 }, { 63504, 10, -4 }, { 86659, 10, -4 }, { -81543, 10, -4 }, { -972, 10, -2 }, { 82801, 10, -4 }, { -7733, 10, -3 }, { 100375, 10, -4 }, { -9531, 10, -3 }, { -103139, 10, -4 }, { 81648, 10, -4 }, { 96519, 10, -4 }, { 105305, 10, -4 }, { -6105, 10, -4 }, { -34143, 10, -4 }, { -27459, 10, -4 }, { -50376, 10, -4 }, { 1426, 10, -3 }, { 19913, 10, -4 }, { -64423, 10, -4 }, { 37592, 10, -4 }, { 44006, 10, -4 }, { 62004, 10, -4 }, { -75507, 10, -4 }, { -10345, 10, -3 }, { 76015, 10, -4 }, { -69621, 10, -4 }, { -84758, 10, -4 }, { -72898, 10, -4 }, { 107362, 10, -4 }, { -99933, 10, -4 }, { -113858, 10, -4 }, { 75242, 10, -4 }, { 76002, 10, -4 }, { 89855, 10, -4 }, { 100357, 10, -4 }, { 115985, 10, -4 } }, y { { -17468, 10, -4 }, { -1871, 10, -3 }, { 1727, 10, -4 }, { 23682, 10, -4 }, { 5832, 10, -4 }, { 1989, 10, -4 }, { 7374, 10, -4 }, { 21082, 10, -4 }, { 11868, 10, -4 }, { 9333, 10, -4 }, { 1837, 10, -4 }, { 108, 10, -2 }, { 29941, 10, -4 }, { 24606, 10, -4 }, { -2319, 10, -4 }, { 18538, 10, -4 }, { 4438, 10, -4 }, { -4766, 10, -4 }, { 1609, 10, -3 }, { -9682, 10, -4 }, { -7548, 10, -4 }, { -10304, 10, -4 }, { -8936, 10, -4 }, { -9055, 10, -4 }, { -3117, 10, -4 }, { -10972, 10, -4 }, { -12302, 10, -4 }, { -1477, 10, -3 }, { -8909, 10, -4 }, { -3129, 10, -4 }, { -1297, 10, -3 }, { -13636, 10, -4 }, { 3197, 10, -4 }, { -14781, 10, -4 }, { -8962, 10, -4 }, { -8195, 10, -4 }, { -891, 10, -3 }, { 40684, 10, -4 }, { 31453, 10, -4 }, { -9623, 10, -4 }, { 27669, 10, -4 }, { 12868, 10, -4 }, { -13984, 10, -4 }, { 23345, 10, -4 }, { 9147, 10, -4 }, { -10462, 10, -4 }, { -12841, 10, -4 }, { -19318, 10, -4 }, { -16528, 10, -4 }, { -1016, 10, -3 }, { 103, 10, -3 }, { 1365, 10, -4 }, { -14007, 10, -4 }, { -1519, 10, -3 }, { 11772, 10, -4 }, { -4047, 10, -4 }, { 6843, 10, -4 }, { -19321, 10, -4 }, { -897, 10, -3 } }, z { { -689, 10, -4 }, { -79, 10, -2 }, { 562, 10, -4 }, { 175, 10, -4 }, { -1356, 10, -4 }, { 3014, 10, -4 }, { -32, 10, -4 }, { -264, 10, -4 }, { 663, 10, -4 }, { 1274, 10, -4 }, { -375, 10, -4 }, { -979, 10, -4 }, { -874, 10, -4 }, { -1227, 10, -4 }, { -4318, 10, -4 }, { 7443, 10, -4 }, { 243, 10, -3 }, { -3739, 10, -4 }, { 8021, 10, -4 }, { -1992, 10, -4 }, { -1196, 10, -4 }, { 9549, 10, -4 }, { 439, 10, -4 }, { -2001, 10, -4 }, { -8746, 10, -4 }, { -14528, 10, -4 }, { 8523, 10, -4 }, { 12063, 10, -4 }, { 23117, 10, -4 }, { -621, 10, -3 }, { -15553, 10, -4 }, { -4028, 10, -4 }, { -21327, 10, -4 }, { 14599, 10, -4 }, { 5463, 10, -4 }, { 995, 10, -4 }, { -155, 10, -4 }, { -1069, 10, -4 }, { -1701, 10, -4 }, { -9315, 10, -4 }, { 11888, 10, -4 }, { -1834, 10, -4 }, { -8318, 10, -4 }, { 12866, 10, -4 }, { 7705, 10, -4 }, { -23541, 10, -4 }, { 17397, 10, -4 }, { 1922, 10, -3 }, { 24674, 10, -4 }, { 31071, 10, -4 }, { 2432, 10, -3 }, { -13217, 10, -4 }, { -25325, 10, -4 }, { -4828, 10, -4 }, { -19021, 10, -4 }, { -27289, 10, -4 }, { -27603, 10, -4 }, { 23689, 10, -4 }, { 744, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0031B21000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1140148, 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 { 5593, 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 { "10 15 11815901154714376103", "10076449 9 18272373070211281297", "10162869 55 17675927591474196276", "10533779 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"16728433 110 18412259567417932848", "1754911 235 14273455885723568811", "17686467 74 18187365445850280244", "17852330 31 15984526923334876314", "1818759 1 18412547612887101527", "18335252 98 18273216370656631742", "18354007 30 16485307028385586313", "19302320 297 12031781492136288850", "20105231 36 17561089082041346918", "20156587 128 15574982932475671297", "2026 5 18341612555923828366", "20771845 65 18410295856620130149", "21130935 74 17986674758455444150", "21267235 1 18412826893178014265", "21792961 116 17967249798444081827", "232437 2 18410573989467705835", "23524908 199 13551463732377884296", "23569917 315 18126570021532293078", "23576562 1 14274035384576339327", "23729398 52 18265059217717414452", "306946 40 12823024089306038579", "3178227 256 17203607091174151784", "335507 130 18272931626687270894", "3991529 128 11599720718399645922", "4339292 15 18407757032419861497", "44389302 135 17703790305810299230", "4461854 278 17989490735919053799", "4516262 110 10663830646364666785", "4760202 170 14201409304804955662", "54039377 194 18408886243904667205", "5470011 282 17385729118698057726", "5719381 82 18408884035843097171", "57303763 39 16844722170609236782", "57828716 8 17821720608851952010", "59521270 166 18113894932821462599", "6081469 158 17821444668789788364", "636775 8 18113623404556641883", "9962374 69 18272082837748696916" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68862, 10, -2 }, { 4288, 10, -2 }, { 227, 10, -2 }, { 13, 10, -1 }, { 121, 10, -1 }, { 14, 10, -1 }, { 3, 10, -2 }, { -3163, 10, -2 }, { -118, 10, -2 }, { -197, 10, -2 }, { 19, 10, -2 }, { -24, 10, -2 }, { -46, 10, -2 }, { -85, 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 { 1536876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 368, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 20, 11, 6, 9, 8, 19, 1, 7, 16, 13, 14, 2, 12, 18, 17, 15, 5, 21, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.57", "10 0.05", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.54", "22 -0.14", "23 0.09", "24 0.54", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 0.03", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.14", "34 -0.15", "35 -0.15", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.55", "7 -0.15", "8 0.23", "9 0.13" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 3 4 9 cation", "5 3 4 7 8 9 rings", "6 10 15 16 17 18 19 rings", "6 20 22 26 27 31 32 rings", "6 23 25 28 30 34 35 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 14 } } }