PC-Compounds ::= { { id { id cid 68604186 }, 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 }, element { f, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 18, 17, 20, 13, 8, 13, 34, 17, 27, 21, 28, 48, 28, 31, 9, 10, 33, 11, 12, 35, 36, 37, 15, 38, 16, 39, 14, 17, 19, 18, 40, 18, 41, 26, 42, 22, 23, 24, 25, 24, 43, 25, 44, 45, 46, 27, 47, 49, 29, 30, 50, 32, 51, 32, 52, 53 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 33, 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, 51, 52, 53 }, conformers { { x { { -37954, 10, -4 }, { -7275, 10, -4 }, { -4499, 10, -3 }, { -32597, 10, -4 }, { 64, 10, -4 }, { 46652, 10, -4 }, { 53114, 10, -4 }, { -42629, 10, -4 }, { -41387, 10, -4 }, { -42215, 10, -4 }, { -28796, 10, -4 }, { -5282, 10, -3 }, { -34735, 10, -4 }, { -23603, 10, -4 }, { -27637, 10, -4 }, { -51663, 10, -4 }, { -10371, 10, -4 }, { -39071, 10, -4 }, { -26299, 10, -4 }, { 6062, 10, -4 }, { 33019, 10, -4 }, { 1375, 10, -3 }, { 11852, 10, -4 }, { 27229, 10, -4 }, { 25331, 10, -4 }, { -1583, 10, -3 }, { -2946, 10, -4 }, { 56687, 10, -4 }, { 69727, 10, -4 }, { 79745, 10, -4 }, { 63122, 10, -4 }, { 76464, 10, -4 }, { -52378, 10, -4 }, { -23791, 10, -4 }, { -32604, 10, -4 }, { -50115, 10, -4 }, { -43556, 10, -4 }, { -19698, 10, -4 }, { -62691, 10, -4 }, { -17833, 10, -4 }, { -60561, 10, -4 }, { -36483, 10, -4 }, { 9303, 10, -4 }, { 5914, 10, -4 }, { 32757, 10, -4 }, { 29713, 10, -4 }, { -17694, 10, -4 }, { 49884, 10, -4 }, { 5571, 10, -4 }, { 72223, 10, -4 }, { 9009, 10, -3 }, { 60037, 10, -4 }, { 84107, 10, -4 } }, y { { 5082, 10, -3 }, { -10395, 10, -4 }, { -17016, 10, -4 }, { -7885, 10, -4 }, { -30804, 10, -4 }, { 578, 10, -4 }, { 15738, 10, -4 }, { 1701, 10, -4 }, { 14733, 10, -4 }, { 3106, 10, -4 }, { 19571, 10, -4 }, { 22087, 10, -4 }, { -16496, 10, -4 }, { -25868, 10, -4 }, { 3176, 10, -3 }, { 34276, 10, -4 }, { -22602, 10, -4 }, { 39112, 10, -4 }, { -38357, 10, -4 }, { -7673, 10, -4 }, { -2183, 10, -4 }, { -1618, 10, -4 }, { -10983, 10, -4 }, { 1127, 10, -4 }, { -8237, 10, -4 }, { -47073, 10, -4 }, { -42857, 10, -4 }, { 6463, 10, -4 }, { 2295, 10, -4 }, { 8015, 10, -4 }, { 21075, 10, -4 }, { 17591, 10, -4 }, { -2675, 10, -4 }, { -8066, 10, -4 }, { 7176, 10, -4 }, { 9808, 10, -4 }, { -6636, 10, -4 }, { 14195, 10, -4 }, { 18449, 10, -4 }, { 35552, 10, -4 }, { 40008, 10, -4 }, { -41488, 10, -4 }, { 941, 10, -4 }, { -15689, 10, -4 }, { 5578, 10, -4 }, { -10871, 10, -4 }, { -56861, 10, -4 }, { -2255, 10, -4 }, { -49281, 10, -4 }, { -5194, 10, -4 }, { 5014, 10, -4 }, { 28492, 10, -4 }, { 22183, 10, -4 } }, z { { -14447, 10, -4 }, { 2487, 10, -4 }, { -9178, 10, -4 }, { 8152, 10, -4 }, { -5501, 10, -4 }, { 11728, 10, -4 }, { -5376, 10, -4 }, { 12466, 10, -4 }, { 5323, 10, -4 }, { 27756, 10, -4 }, { 1772, 10, -4 }, { 2197, 10, -4 }, { -2439, 10, -4 }, { -5428, 10, -4 }, { -491, 10, -3 }, { -4485, 10, -4 }, { -2931, 10, -4 }, { -8038, 10, -4 }, { -10917, 10, -4 }, { 4776, 10, -4 }, { 9397, 10, -4 }, { -5165, 10, -4 }, { 17027, 10, -4 }, { -2853, 10, -4 }, { 19337, 10, -4 }, { -137, 10, -2 }, { -10834, 10, -4 }, { 3787, 10, -4 }, { 5929, 10, -4 }, { -1834, 10, -4 }, { -12734, 10, -4 }, { -11366, 10, -4 }, { 9925, 10, -4 }, { 13202, 10, -4 }, { 31106, 10, -4 }, { 31311, 10, -4 }, { 32584, 10, -4 }, { 425, 10, -3 }, { 4924, 10, -4 }, { -7637, 10, -4 }, { -6916, 10, -4 }, { -13051, 10, -4 }, { -14745, 10, -4 }, { 24816, 10, -4 }, { -11032, 10, -4 }, { 2893, 10, -3 }, { -17969, 10, -4 }, { 20938, 10, -4 }, { -12815, 10, -4 }, { 13375, 10, -4 }, { -461, 10, -4 }, { -20026, 10, -4 }, { -1753, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0416D11A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1101227, 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 { 55871, 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 { "10010297 198 18042116575339252498", "10165383 225 18060149734603116627", "10290309 65 18269841912955644371", "10670039 82 18342454884761641986", "10864689 126 18341325583800688976", "11991303 11 18344148102962576254", "12107183 9 18119234079281176834", "12597179 24 18060704957588547502", "12988421 55 18129396937880432907", "13690498 29 17842839099377801302", "13757389 114 18341332313549770087", "13911987 19 18272368616773749089", "14202776 33 18335984267653950670", "14294032 229 18343864425237172843", "14856354 85 18268715089863565718", "15064981 113 18200578233946696550", "15183329 4 18340770451008661390", "15198563 99 18126829703274485335", "15230672 131 18341332194298591870", "15297060 5 18201159866749385777", "15326921 28 18267565936898358864", "15419008 42 17917159308383736854", "15419008 91 17774993649335448080", "15484559 13 10701567586162797359", "15575132 122 18408885122902352489", "15604295 49 18196933487042273296", "15876981 60 18192152813443905294", "16988056 13 16752957642729557373", "16992828 155 18259979357995504389", "17980427 23 17821736022022786541", "19053607 189 18050270484783128121", "20771845 165 18267873782736292439", "21133410 127 18045220431944990917", "21927370 108 18049170153280854731", "21987440 362 18045786676359276732", "23522609 53 17968387831586550756", "23559900 14 17474384674376506389", "24771293 8 18339373981501046377", "24771750 20 18058735680523854207", "255183 451 17408234124522787311", "3388396 114 17471861775932433492", "3418910 222 17543913859711689400", "3552219 110 17751364108655519751", "3610482 184 17970082226090896630", "4015057 19 15266774533448667650", "4107672 100 18341337786039276606", "44249763 50 18270951445227938696", "44802255 64 18341622524853833902", "50677037 204 18045217404377908676", "5171179 24 18055628662569354952", "5219985 13 18338232661347619029", "5372103 7 17242993689499727813", "550186 7 18202285839781098174", "57527295 17 15913053058355298075", "613672 6 10881403110204938081", "6327066 14 18336823079352490389", "6608658 132 18335976579578185847", "6700243 42 17481183345275733454", "7808743 9 18410852153035129001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61961, 10, -2 }, { 1748, 10, -2 }, { 585, 10, -2 }, { 162, 10, -2 }, { 3733, 10, -2 }, { 133, 10, -2 }, { -83, 10, -2 }, { -1734, 10, -2 }, { 147, 10, -2 }, { -1055, 10, -2 }, { 434, 10, -2 }, { -53, 10, -2 }, { 11, 10, -2 }, { -111, 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 { 1354833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 59, 25, 50, 7, 126, 21, 124, 113, 40, 118, 51, 15, 85, 27, 33, 72, 67, 55, 75, 94, 104, 99, 96, 109, 112, 101, 84, 47, 45, 37, 120, 108, 119, 123, 14, 131, 5, 100, 105, 35, 23, 129, 20, 57, 6, 77, 93, 53, 32, 66, 22, 128, 48, 95, 19, 115, 92, 63, 9, 26, 79, 56, 82, 10, 76, 61, 49, 12, 121, 2, 43, 90, 62, 110, 11, 73, 8, 70, 114, 88, 46, 89, 107, 38, 64, 60, 65, 3, 58, 81, 30, 39, 13, 116, 111, 4, 29, 71, 98, 125, 42, 34, 127, 28, 52, 103, 97, 69, 106, 41, 74, 31, 80, 117, 18, 44, 91, 36, 78, 87, 24, 122, 16, 102, 130, 54, 86, 17, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.19", "11 -0.15", "12 -0.15", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 0.39", "18 0.19", "19 -0.15", "2 -0.17", "20 0.08", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.41", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.16", "32 -0.15", "34 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.6", "7 -0.62", "8 0.44", "9 -0.14" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 20 21 22 23 24 25 rings", "6 5 14 17 19 26 27 rings", "6 7 28 29 30 31 32 rings", "6 9 11 12 15 16 18 rings" } } }, count { heavy-atom 32, 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 } } }