PC-Compounds ::= { { id { id cid 5488631 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 56, 5, 10, 14, 4, 7, 8, 9, 5, 6, 26, 11, 27, 12, 17, 28, 10, 29, 30, 15, 31, 32, 13, 20, 33, 34, 13, 35, 36, 15, 37, 38, 22, 16, 39, 40, 23, 18, 19, 41, 42, 43, 44, 21, 45, 46, 21, 47, 48, 24, 49, 50, 51, 25, 52, 53, 54, 25, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 7, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 17, bottom 12, below 28, parity counterclockwise, 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, 54, 55, 56 }, conformers { { x { { -47603, 10, -4 }, { 18691, 10, -4 }, { -8734, 10, -4 }, { 2626, 10, -4 }, { 12514, 10, -4 }, { -2986, 10, -4 }, { -2117, 10, -4 }, { -18334, 10, -4 }, { -15677, 10, -4 }, { 9196, 10, -4 }, { 5486, 10, -4 }, { -12954, 10, -4 }, { -8715, 10, -4 }, { 29775, 10, -4 }, { -23594, 10, -4 }, { 39481, 10, -4 }, { 812, 10, -3 }, { 45684, 10, -4 }, { 5372, 10, -3 }, { -28745, 10, -4 }, { 58941, 10, -4 }, { -1507, 10, -3 }, { -36688, 10, -4 }, { -34913, 10, -4 }, { -28104, 10, -4 }, { 8106, 10, -4 }, { 20275, 10, -4 }, { -8396, 10, -4 }, { 2055, 10, -4 }, { -9591, 10, -4 }, { -26475, 10, -4 }, { -12859, 10, -4 }, { 5077, 10, -4 }, { 14384, 10, -4 }, { 5144, 10, -4 }, { 11362, 10, -4 }, { -7676, 10, -4 }, { -17402, 10, -4 }, { 26293, 10, -4 }, { 3476, 10, -3 }, { 36007, 10, -4 }, { 14583, 10, -4 }, { 3877, 10, -4 }, { 14347, 10, -4 }, { 46238, 10, -4 }, { 41552, 10, -4 }, { 56212, 10, -4 }, { 56634, 10, -4 }, { -34329, 10, -4 }, { 6802, 10, -3 }, { 60187, 10, -4 }, { -9795, 10, -4 }, { -44171, 10, -4 }, { -40216, 10, -4 }, { -32783, 10, -4 }, { -50294, 10, -4 } }, y { { 23643, 10, -4 }, { 4208, 10, -4 }, { -6042, 10, -4 }, { -1249, 10, -3 }, { -1279, 10, -4 }, { -20838, 10, -4 }, { 237, 10, -4 }, { -17363, 10, -4 }, { 5327, 10, -4 }, { 10018, 10, -4 }, { 8966, 10, -4 }, { -31494, 10, -4 }, { 1238, 10, -3 }, { 13331, 10, -4 }, { -25338, 10, -4 }, { 7067, 10, -4 }, { -27717, 10, -4 }, { -6205, 10, -4 }, { 12995, 10, -4 }, { 9473, 10, -4 }, { -1406, 10, -4 }, { 22834, 10, -4 }, { -26799, 10, -4 }, { 19926, 10, -4 }, { 26565, 10, -4 }, { -1962, 10, -3 }, { -6194, 10, -4 }, { -14285, 10, -4 }, { -7757, 10, -4 }, { 5398, 10, -4 }, { -13499, 10, -4 }, { -24327, 10, -4 }, { 19465, 10, -4 }, { 12451, 10, -4 }, { 4825, 10, -4 }, { 18181, 10, -4 }, { -39149, 10, -4 }, { -36639, 10, -4 }, { 22961, 10, -4 }, { 15534, 10, -4 }, { 6726, 10, -4 }, { -33704, 10, -4 }, { -3438, 10, -3 }, { -20444, 10, -4 }, { -7388, 10, -4 }, { -15352, 10, -4 }, { 1998, 10, -3 }, { 17453, 10, -4 }, { 4696, 10, -4 }, { -3938, 10, -4 }, { -4334, 10, -4 }, { 28165, 10, -4 }, { -22232, 10, -4 }, { -32584, 10, -4 }, { 34705, 10, -4 }, { 31014, 10, -4 } }, z { { 1471, 10, -4 }, { 9434, 10, -4 }, { 974, 10, -3 }, { 1117, 10, -4 }, { -2854, 10, -4 }, { -10852, 10, -4 }, { 22315, 10, -4 }, { 14384, 10, -4 }, { 1985, 10, -4 }, { 18931, 10, -4 }, { -11994, 10, -4 }, { -59, 10, -2 }, { -8095, 10, -4 }, { 6785, 10, -4 }, { 2749, 10, -4 }, { -274, 10, -3 }, { -18859, 10, -4 }, { 2099, 10, -4 }, { -2306, 10, -4 }, { 5145, 10, -4 }, { -4168, 10, -4 }, { -15017, 10, -4 }, { 277, 10, -4 }, { -1762, 10, -4 }, { -11884, 10, -4 }, { 7493, 10, -4 }, { -8732, 10, -4 }, { -17788, 10, -4 }, { 28596, 10, -4 }, { 28481, 10, -4 }, { 20615, 10, -4 }, { 20897, 10, -4 }, { 15185, 10, -4 }, { 28291, 10, -4 }, { -22163, 10, -4 }, { -12751, 10, -4 }, { -65, 10, -4 }, { -1451, 10, -3 }, { 2866, 10, -4 }, { 16316, 10, -4 }, { -13166, 10, -4 }, { -12355, 10, -4 }, { -26451, 10, -4 }, { -24147, 10, -4 }, { 12989, 10, -4 }, { -2235, 10, -4 }, { -10339, 10, -4 }, { 7278, 10, -4 }, { 13142, 10, -4 }, { 1361, 10, -4 }, { -14656, 10, -4 }, { -22893, 10, -4 }, { 6668, 10, -4 }, { -8193, 10, -4 }, { -1735, 10, -3 }, { -4277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053BFF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792151, 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 { 37137, 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 { "10165383 225 18341055108113410305", "105312 117 18338233769713224572", "107951 10 18114188501466658522", "10863032 1 18411413990576183387", "10948715 1 18190176793580645537", "11578080 2 18126876852523048567", "12293681 4 18130794425401812856", "12403814 3 18267590285030601026", "12422481 6 18194992775159961355", "12592029 89 18192148201160842114", "12597179 24 18341611456332527303", "12643181 29 18341336570980698766", "12714826 92 18270959176015746114", "12788726 201 18114450275158986842", "13004483 165 18051122893671665646", "13009979 54 17695083471336305251", "13583140 156 17917141814802591232", "13681431 1 16973623067934876935", "14251751 93 18408318900157412922", "14713325 29 18409731776572435847", "15163728 17 18048036268148587052", "16752209 62 18129366237512723046", "16945 1 18114448011848378001", "17357779 13 18055054709025135591", "17492 54 17897135041188781789", "1813 80 17977964684394707974", "21236236 1 18411136961054037503", "21330990 113 18200887282465552203", "21756936 100 17240483602847105360", "22182313 1 18194990503101272623", "22907989 373 18338506568549938508", "229495 10 16984326169391781721", "23227448 37 18334575711786448206", "23419403 2 17345181405987303905", "23559900 14 18269548515340014088", "238 59 17543321893027372805", "2748010 2 18117861914465188291", "3380486 145 18267888162613710785", "350125 39 18270403909268076898", "3729539 64 17907871600251342686", "4340502 62 18129395821378917617", "44062 13 18408605838691467002", "5104073 3 18335973251780573568", "559249 180 18411134715572638402", "6669772 16 18117275852628791146", "81228 2 18044917207231922993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50364, 10, -2 }, { 838, 10, -2 }, { 346, 10, -2 }, { 161, 10, -2 }, { 1194, 10, -2 }, { 134, 10, -2 }, { -32, 10, -2 }, { -296, 10, -2 }, { 45, 10, -2 }, { -438, 10, -2 }, { 14, 10, -1 }, { -19, 10, -2 }, { 6, 10, -2 }, { 92, 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 { 1094047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2721, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 0.27", "11 0.14", "12 0.14", "13 -0.14", "14 0.27", "15 -0.28", "2 -0.81", "20 -0.15", "22 -0.15", "23 -0.3", "24 0.08", "25 -0.15", "3 0.14", "49 0.15", "5 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "8 0.14", "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 { 42, 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 { "7", "1 1 donor", "1 2 cation", "4 16 18 19 21 rings", "6 2 3 4 5 7 10 rings", "6 3 4 5 9 11 13 rings", "6 3 4 6 8 12 15 rings", "6 9 13 20 22 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }