PC-Compounds ::= { { id { id cid 793579 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 12, 15, 18, 14, 12, 14, 25, 13, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 10, 11, 12, 13, 15, 16, 17, 26, 18, 27, 28 }, order { single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 11792, 10, -4 }, { -33324, 10, -4 }, { -15423, 10, -4 }, { -7758, 10, -4 }, { 12178, 10, -4 }, { 50322, 10, -4 }, { 42838, 10, -4 }, { 4053, 10, -3 }, { 28634, 10, -4 }, { 27535, 10, -4 }, { 16069, 10, -4 }, { 586, 10, -3 }, { 13925, 10, -4 }, { -17893, 10, -4 }, { -31787, 10, -4 }, { -4334, 10, -3 }, { -5338, 10, -3 }, { -46777, 10, -4 }, { 59828, 10, -4 }, { 52565, 10, -4 }, { 45592, 10, -4 }, { 45115, 10, -4 }, { 41255, 10, -4 }, { 42583, 10, -4 }, { -11002, 10, -4 }, { -44733, 10, -4 }, { -6409, 10, -3 }, { -50027, 10, -4 } }, y { { 16588, 10, -4 }, { -9248, 10, -4 }, { 20955, 10, -4 }, { -1112, 10, -4 }, { -34662, 10, -4 }, { 6401, 10, -4 }, { -6919, 10, -4 }, { 18056, 10, -4 }, { -2672, 10, -4 }, { 1096, 10, -3 }, { -9048, 10, -4 }, { 327, 10, -4 }, { -23163, 10, -4 }, { 8914, 10, -4 }, { 4024, 10, -4 }, { 1087, 10, -3 }, { 896, 10, -4 }, { -11168, 10, -4 }, { 7238, 10, -4 }, { 669, 10, -3 }, { -10518, 10, -4 }, { -14629, 10, -4 }, { 26133, 10, -4 }, { 21965, 10, -4 }, { -10758, 10, -4 }, { 21583, 10, -4 }, { 2322, 10, -4 }, { -2147, 10, -3 } }, z { { 38, 10, -3 }, { 13, 10, -4 }, { -98, 10, -4 }, { -174, 10, -4 }, { -95, 10, -4 }, { -251, 10, -3 }, { 735, 10, -4 }, { 929, 10, -4 }, { 485, 10, -4 }, { 603, 10, -4 }, { 188, 10, -4 }, { 92, 10, -4 }, { 32, 10, -4 }, { -262, 10, -4 }, { -156, 10, -4 }, { -202, 10, -4 }, { -44, 10, -4 }, { 83, 10, -4 }, { 2847, 10, -4 }, { -13257, 10, -4 }, { 10704, 10, -4 }, { -6676, 10, -4 }, { -6403, 10, -4 }, { 10946, 10, -4 }, { -273, 10, -4 }, { -33, 10, -3 }, { -26, 10, -4 }, { 222, 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 "000C1BEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435496, 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 { 35701, 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 { "10090160 65 18334009518831947063", "10366900 7 18272082812458928193", "10616163 171 18411982498803322271", "11471102 20 18411134736203215556", "11578080 2 17097764660729569950", "11806522 49 18409449193388609316", "12107183 9 17549830984536218577", "12236239 1 17847063285137366081", "12592029 89 18410573955609316154", "12788726 201 17130714873205632201", "12839892 36 18337654340086534578", "13836976 161 18334017215708630422", "138480 1 17834394519010688483", "14178342 30 17980187600800877472", "14528608 73 18411699919492132261", "14790565 3 18338804519201063828", "14844126 61 16170873949254825786", "15196674 1 18410573998199993769", "15375358 24 18259987076372701859", "18681886 176 18337106877874788088", "200 152 18272931626777155561", "20028762 73 18273207625613224102", "20645477 70 18335980874413801170", "21054139 6 18269826661606456559", "21267235 1 18411990151848896623", "21421861 104 17971754367689739059", "21709351 56 18334851727527494653", "221490 88 18337679598425276466", "23402539 116 18186514414880054229", "23402655 69 18413106139219425829", "23557571 272 17241044301894434853", "23559900 14 18123461692161380259", "239999 70 18272657814006426462", "2871803 45 18410291384903923509", "3060560 45 18411139134729612494", "33824 294 18409166593241347386", "34934 24 18411413995504094887", "3545911 37 18409449176857554093", "4214541 1 18410855434949682409", "474229 33 18409448124147500402", "4990 188 17988934366107905404", "5104073 3 18410292493232476449", "542803 24 17313106353960839341", "5486654 2 18339646740849285668", "58051976 378 18341331110889893831", "59755656 215 18411706452712571558", "7364860 26 18268430144394776966", "77779 3 18411700976296712425", "8272917 22 18340772537534598759", "9709674 26 18336552625161653835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35258, 10, -2 }, { 1087, 10, -2 }, { 242, 10, -2 }, { 61, 10, -2 }, { 7, 10, 0 }, { 173, 10, -2 }, { 0, 10, 0 }, { -151, 10, -2 }, { -19, 10, -2 }, { -126, 10, -2 }, { 2, 10, -2 }, { -5, 10, -2 }, { -2, 10, -2 }, { 1, 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 { 763147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1946, 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 "2010.05.05" }, value ivec { 1, 12, 6, 10, 3, 7, 5, 4, 8, 11, 9, 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 { "21", "1 -0.08", "10 -0.14", "11 0.02", "12 0.1", "13 0.54", "14 0.71", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.01", "2 -0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.49", "5 -0.56", "7 0.18", "8 0.18", "9 -0.18" } }, { 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 { 36, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 9 10 11 12 rings", "5 2 15 16 17 18 rings", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 } } }