PC-Compounds ::= { { id { id cid 3371117 }, 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 }, element { o, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 11, 7, 13, 23, 9, 11, 27, 8, 10, 22, 7, 8, 12, 14, 11, 10, 16, 17, 15, 24, 19, 25, 26, 18, 28, 18, 29, 20, 30, 21, 31, 32, 22, 33, 34, 21, 35, 36 }, order { double, single, single, single, single, single, single, double, single, triple, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -1616, 10, -4 }, { -19213, 10, -4 }, { 19105, 10, -4 }, { 9844, 10, -4 }, { -12466, 10, -4 }, { -12337, 10, -4 }, { -22235, 10, -4 }, { 167, 10, -3 }, { 27792, 10, -4 }, { 23069, 10, -4 }, { 6117, 10, -4 }, { -15513, 10, -4 }, { -29021, 10, -4 }, { -35341, 10, -4 }, { -28619, 10, -4 }, { 40959, 10, -4 }, { 3179, 10, -3 }, { -38534, 10, -4 }, { -22908, 10, -4 }, { 49553, 10, -4 }, { 44978, 10, -4 }, { -17075, 10, -4 }, { -9521, 10, -4 }, { -7871, 10, -4 }, { -33414, 10, -4 }, { -37106, 10, -4 }, { 22614, 10, -4 }, { -43402, 10, -4 }, { -31106, 10, -4 }, { 44601, 10, -4 }, { 28358, 10, -4 }, { -48737, 10, -4 }, { -30633, 10, -4 }, { -1514, 10, -3 }, { 59812, 10, -4 }, { 51676, 10, -4 } }, y { { -4776, 10, -4 }, { 9202, 10, -4 }, { 259, 10, -4 }, { -9577, 10, -4 }, { 41189, 10, -4 }, { -1343, 10, -3 }, { -4427, 10, -4 }, { -9066, 10, -4 }, { -158, 10, -4 }, { -52, 10, -2 }, { -4246, 10, -4 }, { -26841, 10, -4 }, { 18639, 10, -4 }, { -8843, 10, -4 }, { -31257, 10, -4 }, { 4294, 10, -4 }, { -5755, 10, -4 }, { -22258, 10, -4 }, { 32529, 10, -4 }, { 3693, 10, -4 }, { -1332, 10, -4 }, { 37359, 10, -4 }, { 12047, 10, -4 }, { -33943, 10, -4 }, { 15839, 10, -4 }, { 19179, 10, -4 }, { 374, 10, -3 }, { -2238, 10, -4 }, { -41702, 10, -4 }, { 8197, 10, -4 }, { -9622, 10, -4 }, { -25705, 10, -4 }, { 39534, 10, -4 }, { 32362, 10, -4 }, { 7128, 10, -4 }, { -1799, 10, -4 } }, z { { -255, 10, -2 }, { 5764, 10, -4 }, { -16814, 10, -4 }, { 7747, 10, -4 }, { -11296, 10, -4 }, { -322, 10, -4 }, { 3583, 10, -4 }, { -2327, 10, -4 }, { -5882, 10, -4 }, { 6234, 10, -4 }, { -16043, 10, -4 }, { -2424, 10, -4 }, { 9744, 10, -4 }, { 5393, 10, -4 }, { -616, 10, -4 }, { -7218, 10, -4 }, { 17154, 10, -4 }, { 3293, 10, -4 }, { 11244, 10, -4 }, { 3736, 10, -4 }, { 1591, 10, -3 }, { -136, 10, -3 }, { 494, 10, -3 }, { -5475, 10, -4 }, { 19396, 10, -4 }, { 2339, 10, -4 }, { -25687, 10, -4 }, { 8434, 10, -4 }, { -2252, 10, -4 }, { -16682, 10, -4 }, { 26719, 10, -4 }, { 47, 10, -2 }, { 14614, 10, -4 }, { 18985, 10, -4 }, { 279, 10, -3 }, { 24448, 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 "0033706D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71176, 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 { 45702, 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 17262768345304353353", "11578080 2 17393011334786018151", "11582403 64 17052976041808485800", "11595378 159 18334581226308042248", "11725454 13 17559093407436848486", "11833330 49 18339363075644872083", "12107183 9 17976251336552632698", "12236239 1 17968094291234633595", "12788726 201 18335431217452733091", "13009979 54 18041006180053065250", "13583140 156 17845638301479016170", "13965767 371 17682971989572774553", "14178342 30 18336259059946970034", "15484559 13 14036240431635268960", "15961568 22 18124311877260432496", "17876694 64 18041290936458461485", "17980427 23 17773037677714413839", "200 152 17096073813752158682", "20600515 1 18128833017407008971", "21033648 29 16989120959633749874", "21304303 282 17978196436962073701", "23366157 5 17398108735159003271", "23402539 116 18200871876766131831", "23419403 2 17830987463620352389", "23557571 272 18130805459277485279", "23559900 14 18129680641971998798", "238 59 15912189894440499480", "3187 122 18268693077828879313", "350125 39 17907597830461362627", "469060 322 18266481921891940859", "633830 44 13686305716235682066", "7808743 9 18339936913346299976", "81228 2 18198932295463129155", "90316 7 18411140268447926339", "9925002 15 16697506483980469455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42696, 10, -2 }, { 8, 10, 0 }, { 392, 10, -2 }, { 16, 10, -1 }, { 773, 10, -2 }, { 468, 10, -2 }, { -55, 10, -2 }, { -134, 10, -2 }, { 284, 10, -2 }, { -639, 10, -2 }, { -22, 10, -2 }, { 104, 10, -2 }, { 18, 10, -2 }, { -49, 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 { 928115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 31, 10, 47, 7, 41, 35, 48, 46, 19, 39, 43, 29, 38, 33, 45, 44, 37, 32, 42, 8, 20, 40, 21, 26, 36, 9, 12, 34, 15, 17, 25, 22, 30, 4, 14, 27, 23, 11, 6, 5, 13, 18, 2, 3, 16, 28 } } } } }, 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 -0.57", "10 0.18", "11 0.63", "12 -0.15", "13 0.37", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.2", "2 -0.87", "20 -0.15", "21 -0.15", "22 0.36", "23 0.4", "24 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.63", "5 -0.56", "6 0.09", "7 0.1", "8 0.36", "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 { 4, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 3 4 8 9 10 11 rings", "6 6 7 12 14 15 18 rings", "6 9 10 16 17 20 21 rings" } } }, count { heavy-atom 22, 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 6 } } }