PC-Compounds ::= { { id { id cid 21002802 }, 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 }, element { f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 25, 25, 25 }, aid2 { 23, 21, 25, 7, 8, 11, 9, 10, 12, 11, 22, 16, 22, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 14, 15, 16, 17, 18, 34, 19, 35, 20, 21, 36, 23, 37, 23, 38, 24, 39, 24, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, 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, 41, 42, 43, 44 }, conformers { { x { { 74281, 10, -4 }, { -42412, 10, -4 }, { -2603, 10, -4 }, { 21735, 10, -4 }, { -12423, 10, -4 }, { -36332, 10, -4 }, { 4079, 10, -4 }, { 5971, 10, -4 }, { 12781, 10, -4 }, { 14616, 10, -4 }, { -14159, 10, -4 }, { 34969, 10, -4 }, { -26578, 10, -4 }, { 38487, 10, -4 }, { 44732, 10, -4 }, { -37708, 10, -4 }, { -28138, 10, -4 }, { 51765, 10, -4 }, { 58012, 10, -4 }, { -50308, 10, -4 }, { -40846, 10, -4 }, { -23766, 10, -4 }, { 61527, 10, -4 }, { -51941, 10, -4 }, { -55741, 10, -4 }, { 9986, 10, -4 }, { -3336, 10, -4 }, { -166, 10, -4 }, { 12314, 10, -4 }, { 6329, 10, -4 }, { 1816, 10, -3 }, { 2141, 10, -3 }, { 823, 10, -3 }, { 31255, 10, -4 }, { 42233, 10, -4 }, { -19602, 10, -4 }, { 54512, 10, -4 }, { 65623, 10, -4 }, { -59148, 10, -4 }, { -22726, 10, -4 }, { -62144, 10, -4 }, { -55113, 10, -4 }, { -60372, 10, -4 }, { -61821, 10, -4 } }, y { { 4782, 10, -4 }, { -2769, 10, -3 }, { 3657, 10, -4 }, { -1033, 10, -3 }, { 24871, 10, -4 }, { 27242, 10, -4 }, { 57, 10, -4 }, { 4549, 10, -4 }, { -12425, 10, -4 }, { -801, 10, -3 }, { 11526, 10, -4 }, { -6514, 10, -4 }, { 5335, 10, -4 }, { 1185, 10, -4 }, { -10397, 10, -4 }, { 13871, 10, -4 }, { -863, 10, -3 }, { 5003, 10, -4 }, { -6577, 10, -4 }, { 8042, 10, -4 }, { -14185, 10, -4 }, { 32015, 10, -4 }, { 1122, 10, -4 }, { -5836, 10, -4 }, { -32661, 10, -4 }, { 8626, 10, -4 }, { -2041, 10, -4 }, { 5561, 10, -4 }, { 13468, 10, -4 }, { -21039, 10, -4 }, { -1493, 10, -3 }, { -6963, 10, -4 }, { -1668, 10, -3 }, { 4468, 10, -4 }, { -16515, 10, -4 }, { -15337, 10, -4 }, { 11003, 10, -4 }, { -9623, 10, -4 }, { 14367, 10, -4 }, { 42793, 10, -4 }, { -9414, 10, -4 }, { -43591, 10, -4 }, { -29582, 10, -4 }, { -29929, 10, -4 } }, z { { -4751, 10, -4 }, { -1547, 10, -4 }, { 2193, 10, -4 }, { 2812, 10, -4 }, { 181, 10, -3 }, { -45, 10, -4 }, { -10445, 10, -4 }, { 14121, 10, -4 }, { -8598, 10, -4 }, { 15383, 10, -4 }, { 1428, 10, -4 }, { 91, 10, -3 }, { 327, 10, -4 }, { -10177, 10, -4 }, { 10086, 10, -4 }, { -399, 10, -4 }, { -53, 10, -4 }, { -12088, 10, -4 }, { 8176, 10, -4 }, { -1507, 10, -4 }, { -1164, 10, -4 }, { 1039, 10, -4 }, { -2913, 10, -4 }, { -1893, 10, -4 }, { -2706, 10, -4 }, { -13849, 10, -4 }, { -18252, 10, -4 }, { 23153, 10, -4 }, { 13358, 10, -4 }, { -6431, 10, -4 }, { -17815, 10, -4 }, { 23912, 10, -4 }, { 17502, 10, -4 }, { -1756, 10, -3 }, { 18715, 10, -4 }, { 547, 10, -4 }, { -20714, 10, -4 }, { 15299, 10, -4 }, { -2093, 10, -4 }, { 1319, 10, -4 }, { -277, 10, -3 }, { -2865, 10, -4 }, { -12142, 10, -4 }, { 5985, 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 "01407A3200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1120378, 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 { 40774, 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 { "10366900 7 17845639366609344953", "10411042 1 18195245740703046631", "10595046 47 18334012792098179946", "11056379 131 18340493283219348151", "11963148 33 18342450478242378246", "12107183 9 17469032264277483322", "12236239 1 17894347748319416299", "12788726 201 18334852840225126923", "12821665 9 18335144249376504364", "13422730 43 18336539513248452480", "13533116 47 17385716960257540298", "13631057 29 18411135866090935307", "13673619 4 17988644159526109075", "13690498 29 18114735054026175895", "13782708 43 17632852049169333630", "14114206 34 18116127005428896671", "14251757 5 18335140955173817027", "14341114 328 18188491277047572016", "14856354 85 18410860996710902071", "15250474 111 18189322498853279802", "15461852 350 18411145749580479102", "15927050 60 17405991133596841916", "16087824 20 18338514146423447549", "17349148 13 16950288381914434856", "17980427 23 18041009418326291364", "18335252 98 18059862800854996958", "18681886 176 18410854408599802040", "19377110 9 18187650167531480256", "19427546 20 18334856100405692293", "200 152 17676488336832852505", "20511986 3 17822560629947245661", "21033648 29 16772934927002473984", "21033650 10 18121245107391203428", "21054139 6 18187080680754333258", "21065198 48 18188207603211032170", "21267235 1 18338518646915937123", "21792961 116 17418098681665707478", "21796203 349 17904233604227621603", "2297311 6 18272653445961168161", "2303208 19 17418380186084781566", "23402539 116 18333448742058163454", "23557571 272 18130794403836967260", "23559900 14 18341322362437612001", "329604 57 18335986475093327223", "335352 9 18410848873046178487", "34797466 226 18060144236802423124", "4015057 19 15647346285024555013", "4325135 7 18334014977893629308", "4339292 15 17917418852667070798", "474 4 17386019359824559556", "6700243 42 17914648057394746948", "67856867 119 18260834846919379612", "6823239 73 18272356599001308264", "7495541 125 18271803545095401168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48142, 10, -2 }, { 1555, 10, -2 }, { 272, 10, -2 }, { 106, 10, -2 }, { 1512, 10, -2 }, { 32, 10, -2 }, { 13, 10, -2 }, { -435, 10, -2 }, { -195, 10, -2 }, { -606, 10, -2 }, { -3, 10, -2 }, { 116, 10, -2 }, { -11, 10, -2 }, { -93, 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 { 1056384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 261, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 12, 6, 7, 3, 9, 10, 1, 11, 5, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 0.37", "11 0.41", "12 0.1", "14 -0.15", "15 -0.15", "16 0.31", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.47", "23 0.19", "24 -0.15", "25 0.28", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { "8", "1 2 acceptor", "1 4 cation", "3 3 5 11 cation", "3 5 6 22 cation", "6 12 14 15 18 19 23 rings", "6 13 16 17 20 21 24 rings", "6 3 4 7 8 9 10 rings", "6 5 6 11 13 16 22 rings" } } }, count { heavy-atom 25, 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 1 } } }