PC-Compounds ::= { { id { id cid 54679483 }, 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 }, element { cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 11, 13, 25, 10, 39, 8, 6, 8, 9, 11, 13, 8, 10, 12, 14, 15, 11, 16, 17, 18, 19, 27, 20, 28, 22, 29, 23, 30, 21, 31, 24, 32, 24, 33, 25, 34, 26, 35, 26, 36, 37, 38, 40 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -3784, 10, -4 }, { -30981, 10, -4 }, { 23299, 10, -4 }, { 1148, 10, -3 }, { -5932, 10, -4 }, { -9509, 10, -4 }, { 17969, 10, -4 }, { 762, 10, -3 }, { -15704, 10, -4 }, { 14044, 10, -4 }, { 14, 10, -4 }, { 32275, 10, -4 }, { -23798, 10, -4 }, { -2449, 10, -3 }, { -16365, 10, -4 }, { 38894, 10, -4 }, { 39196, 10, -4 }, { -32717, 10, -4 }, { -33938, 10, -4 }, { -25812, 10, -4 }, { -45617, 10, -4 }, { 52435, 10, -4 }, { 52735, 10, -4 }, { -34599, 10, -4 }, { -46067, 10, -4 }, { 59355, 10, -4 }, { -23902, 10, -4 }, { -9665, 10, -4 }, { 33632, 10, -4 }, { 34172, 10, -4 }, { -30175, 10, -4 }, { -40726, 10, -4 }, { -26342, 10, -4 }, { -54131, 10, -4 }, { 57588, 10, -4 }, { 58125, 10, -4 }, { -41946, 10, -4 }, { -54533, 10, -4 }, { 18465, 10, -4 }, { 69897, 10, -4 } }, y { { 36718, 10, -4 }, { 15553, 10, -4 }, { 26387, 10, -4 }, { -19308, 10, -4 }, { -355, 10, -3 }, { 10106, 10, -4 }, { 327, 10, -3 }, { -7592, 10, -4 }, { -14169, 10, -4 }, { 1609, 10, -3 }, { 19698, 10, -4 }, { -256, 10, -4 }, { 14006, 10, -4 }, { -15447, 10, -4 }, { -23153, 10, -4 }, { -1396, 10, -4 }, { -2453, 10, -4 }, { 16735, 10, -4 }, { -25709, 10, -4 }, { -33415, 10, -4 }, { 20143, 10, -4 }, { -4733, 10, -4 }, { -579, 10, -3 }, { -34692, 10, -4 }, { 19888, 10, -4 }, { -6931, 10, -4 }, { -8789, 10, -4 }, { -22231, 10, -4 }, { 28, 10, -3 }, { -1608, 10, -4 }, { 16375, 10, -4 }, { -26753, 10, -4 }, { -40397, 10, -4 }, { 22663, 10, -4 }, { -5623, 10, -4 }, { -7503, 10, -4 }, { -42689, 10, -4 }, { 2204, 10, -3 }, { 34815, 10, -4 }, { -953, 10, -3 } }, z { { -774, 10, -4 }, { 15545, 10, -4 }, { -1329, 10, -4 }, { -3, 10, -4 }, { -522, 10, -4 }, { -957, 10, -4 }, { -403, 10, -4 }, { -113, 10, -4 }, { -634, 10, -4 }, { -1014, 10, -4 }, { -1112, 10, -4 }, { -69, 10, -4 }, { 78, 10, -4 }, { -11392, 10, -4 }, { 10014, 10, -4 }, { 12156, 10, -4 }, { -11979, 10, -4 }, { -10059, 10, -4 }, { -11501, 10, -4 }, { 9907, 10, -4 }, { -5062, 10, -4 }, { 12473, 10, -4 }, { -11663, 10, -4 }, { -851, 10, -4 }, { 8703, 10, -4 }, { 563, 10, -4 }, { -19956, 10, -4 }, { 18524, 10, -4 }, { 21522, 10, -4 }, { -21585, 10, -4 }, { -2058, 10, -3 }, { -19915, 10, -4 }, { 18209, 10, -4 }, { -1125, 10, -3 }, { 21991, 10, -4 }, { -20935, 10, -4 }, { -941, 10, -4 }, { 15068, 10, -4 }, { -1707, 10, -4 }, { 808, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034257BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100461, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30448, 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 { "10411042 1 18266458895955327830", "10906281 52 18129395829610649820", "1100329 8 18410292510381053625", "12236239 1 17531534179406086364", "12363563 72 18338239396294611262", "12403814 3 17458908137012807301", "12422481 6 18127720268938213427", "12553582 1 18336825299665829428", "12616971 3 17385726877173450462", "12633257 1 18408885109785497964", "12643181 29 18270405971823726270", "13052359 8 18335700529477596123", "13140716 1 18411699919713964200", "13540713 5 18264218074104464100", "13583140 156 16660362541505383653", "13726171 33 18051448259468261932", "13782708 43 12107789567429272064", "13911987 19 18189329074827732341", "14790565 3 18051135782890100441", "14866123 147 18408886248321395587", "15042514 8 18409732845945166715", "15131766 46 16155429530457204580", "15927050 60 18266458707451916735", "16728300 4 17099445784228420625", "16752209 62 18335977657884509082", "17492 54 18264470816509165389", "19141452 34 18341896260014367540", "20600515 1 18200890495222954636", "20602899 9 15841262675849843383", "20691752 17 17458335390798308456", "21033648 29 18265037051332748904", "21236236 1 18411980282146224490", "21703447 108 18123740122185418664", "22224240 67 18341620249075003305", "2334 1 18266460004151803244", "23536364 44 18193250058194456623", "23557571 272 18273222997179259334", "23558518 356 18115876384758365737", "23559900 14 18192699262143536904", "23569943 247 17341825417153196326", "23576562 1 18113907090888181645", "23598288 3 18270121339254281575", "25147074 1 18263373636400083140", "3027735 51 18413107277555226915", "312423 11 18263088884473673116", "3178227 256 18335714797913251025", "335352 9 18410573946618519988", "34934 24 18336825277900582866", "350125 39 18338524143946327913", "4015057 19 17488724749037854768", "404807 14 14615204766924001404", "4073 2 18343581833558415642", "460360 51 18189340232894193356", "484989 97 18335975489701153543", "5080951 261 18055318454593080734", "5104073 3 18340760529523380200", "5486654 2 18337955567480682605", "5486654 36 18260553367436172259", "59755656 520 18199190598874817969", "6669772 16 18196656190166239727", "70251023 43 18055343906390454863", "9709674 26 18194395817206843469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52407, 10, -2 }, { 106, 10, -1 }, { 402, 10, -2 }, { 122, 10, -2 }, { 1244, 10, -2 }, { 92, 10, -2 }, { -13, 10, -2 }, { 109, 10, -2 }, { -16, 10, -2 }, { -581, 10, -2 }, { -14, 10, -2 }, { -6, 10, -2 }, { 2, 10, -1 }, { -35, 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 { 1143273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 2, 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 { "40", "1 -0.14", "10 0.08", "11 0.14", "12 0.03", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "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 0.45", "4 -0.57", "40 0.15", "5 -0.29", "6 0.15", "7 -0.01", "8 0.62", "9 0.12" } }, { 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 { 3, 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 { "6", "1 3 donor", "1 4 acceptor", "5 2 13 18 21 25 rings", "6 12 16 17 22 23 26 rings", "6 5 6 7 8 10 11 rings", "6 9 14 15 19 20 24 rings" } } }, count { heavy-atom 26, 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 3 } } }