PC-Compounds ::= { { id { id cid 13891335 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 17, 14, 15, 22, 23, 22, 9, 10, 12, 19, 9, 11, 14, 15, 12, 13, 13, 24, 18, 25, 16, 17, 17, 26, 20, 27, 21, 22, 21, 28, 29, 30, 31, 32 }, order { single, double, double, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -60703, 10, -4 }, { -39138, 10, -4 }, { -30722, 10, -4 }, { 4372, 10, -3 }, { 59622, 10, -4 }, { -9412, 10, -4 }, { 24461, 10, -4 }, { -2362, 10, -3 }, { -21552, 10, -4 }, { 1104, 10, -4 }, { -1255, 10, -3 }, { 13895, 10, -4 }, { 77, 10, -4 }, { -37128, 10, -4 }, { -32797, 10, -4 }, { -48286, 10, -4 }, { -46407, 10, -4 }, { 14887, 10, -4 }, { 36586, 10, -4 }, { 27527, 10, -4 }, { 38637, 10, -4 }, { 47831, 10, -4 }, { 53969, 10, -4 }, { -1357, 10, -3 }, { 8667, 10, -4 }, { -58176, 10, -4 }, { 6275, 10, -4 }, { 28722, 10, -4 }, { 48512, 10, -4 }, { 5905, 10, -3 }, { 49239, 10, -4 }, { 61097, 10, -4 } }, y { { -16208, 10, -4 }, { 28802, 10, -4 }, { -22835, 10, -4 }, { 1623, 10, -3 }, { -158, 10, -4 }, { -8168, 10, -4 }, { 843, 10, -4 }, { 11199, 10, -4 }, { -2199, 10, -4 }, { -302, 10, -4 }, { 19017, 10, -4 }, { -6985, 10, -4 }, { 13187, 10, -4 }, { 1698, 10, -3 }, { -11019, 10, -4 }, { 7937, 10, -4 }, { -5018, 10, -4 }, { -20443, 10, -4 }, { -5135, 10, -4 }, { -26235, 10, -4 }, { -18504, 10, -4 }, { 341, 10, -3 }, { 25604, 10, -4 }, { 29574, 10, -4 }, { 19278, 10, -4 }, { 12412, 10, -4 }, { -2652, 10, -3 }, { -36749, 10, -4 }, { -22991, 10, -4 }, { 22412, 10, -4 }, { 35293, 10, -4 }, { 26647, 10, -4 } }, z { { -8436, 10, -4 }, { 4781, 10, -4 }, { -613, 10, -3 }, { -5783, 10, -4 }, { -366, 10, -3 }, { 55, 10, -4 }, { 23, 10, -3 }, { 271, 10, -3 }, { -137, 10, -4 }, { 3254, 10, -4 }, { 5965, 10, -4 }, { 3374, 10, -4 }, { 6255, 10, -4 }, { 2305, 10, -4 }, { -3638, 10, -4 }, { -1228, 10, -4 }, { -3993, 10, -4 }, { 6526, 10, -4 }, { 256, 10, -4 }, { 6446, 10, -4 }, { 3263, 10, -4 }, { -3141, 10, -4 }, { -9275, 10, -4 }, { 8308, 10, -4 }, { 8886, 10, -4 }, { -1462, 10, -4 }, { 9111, 10, -4 }, { 8882, 10, -4 }, { 3199, 10, -4 }, { -18422, 10, -4 }, { -11078, 10, -4 }, { -1042, 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 "00D3F70700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653253, 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 { 45708, 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 { "10595046 47 18410292514469714300", "10616163 171 18342455924355094511", "10759866 29 18412262805168918910", "10906281 52 18130517340724845911", "11135609 187 18116995696307429852", "12107183 9 17689995635390705251", "12236239 1 18335419045409842966", "12553582 1 18200857574540957719", "12788726 201 17631454454026456121", "13167823 11 18338515240136511243", "13631057 29 18342174531103880339", "14528608 73 18408608071762990876", "14767858 380 18338795740091978876", "14787075 74 18410012156231986665", "14790565 3 18411142411204038225", "15196674 1 18339922610819951883", "15250474 111 18338785733056471547", "17492 89 18268709407189575774", "17834072 33 18410009922806839894", "18681886 176 18342451518425355394", "19319366 153 18334566975507346842", "200 152 18411696578266012667", "20511986 3 18262502745706977572", "21033648 29 15502365738711735646", "21049683 271 18192714660440440093", "21054139 6 18409726270683033054", "21065198 48 18337106765820464491", "21267235 1 18342459283594214527", "21709351 56 18263076631201223966", "22393880 68 18342459218832004172", "23522609 53 18057348195997559617", "23557571 272 18060143128151831596", "23559900 14 17700413581205265022", "245318 6 17098920531625709692", "3004659 81 18339359661283450282", "34797466 226 17203051893262530156", "350125 39 18413670197986696009", "4214541 1 18340484452840356025", "4325135 7 18410292514522501046", "474 4 17967540086176894636", "497634 4 18409729539321756029", "5104073 3 18338795606974568331", "67856867 119 18336257969235753962", "7237137 82 18411978062228414157", "77779 3 18338797810398343771", "9709674 26 18338522915180162058", "9981440 41 18189618409942267266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44583, 10, -2 }, { 1363, 10, -2 }, { 286, 10, -2 }, { 83, 10, -2 }, { 275, 10, -2 }, { 39, 10, -2 }, { -4, 10, -2 }, { 99, 10, -2 }, { -411, 10, -2 }, { 36, 10, -2 }, { 14, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -222, 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 { 974473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 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 { 2, 4, 7, 1, 8, 3, 10, 6, 5, 11, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 0.31", "11 -0.15", "12 0.31", "13 -0.15", "14 0.47", "15 0.47", "16 -0.14", "17 0.12", "18 -0.15", "19 0.4", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.43", "5 -0.57", "6 -0.62", "7 -0.62", "8 0.09", "9 0.4" } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 6 8 9 10 11 13 rings", "6 7 12 18 19 20 21 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 23, 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 } } }