PC-Compounds ::= { { id { id cid 46942783 }, 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 }, element { s, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 3, 4, 20, 25, 29, 26, 9, 11, 12, 9, 17, 13, 26, 36, 13, 12, 14, 15, 16, 17, 31, 15, 18, 19, 32, 23, 24, 33, 21, 34, 22, 35, 21, 22, 37, 38, 27, 39, 28, 40, 41, 42, 43, 30, 29, 44, 29, 45, 46, 47, 48 }, order { double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 45, 46, 47, 48 }, conformers { { x { { -57892, 10, -4 }, { 42499, 10, -4 }, { -68366, 10, -4 }, { -58197, 10, -4 }, { -12243, 10, -4 }, { 19227, 10, -4 }, { 33716, 10, -4 }, { 10388, 10, -4 }, { 20927, 10, -4 }, { -4462, 10, -4 }, { 31764, 10, -4 }, { 6807, 10, -4 }, { 9081, 10, -4 }, { -17578, 10, -4 }, { -2991, 10, -4 }, { 34547, 10, -4 }, { 4046, 10, -3 }, { -28572, 10, -4 }, { -18983, 10, -4 }, { -42373, 10, -4 }, { -4097, 10, -3 }, { -3138, 10, -3 }, { 41734, 10, -4 }, { 30046, 10, -4 }, { -5788, 10, -3 }, { -363, 10, -4 }, { 4442, 10, -3 }, { 32732, 10, -4 }, { 39918, 10, -4 }, { 3984, 10, -4 }, { 6845, 10, -4 }, { -12494, 10, -4 }, { 51266, 10, -4 }, { -27821, 10, -4 }, { -10768, 10, -4 }, { 19824, 10, -4 }, { -49374, 10, -4 }, { -32244, 10, -4 }, { 45298, 10, -4 }, { 24516, 10, -4 }, { -56829, 10, -4 }, { -49626, 10, -4 }, { -67388, 10, -4 }, { 5001, 10, -3 }, { 29248, 10, -4 }, { -4498, 10, -4 }, { 11928, 10, -4 }, { 7629, 10, -4 } }, y { { 19551, 10, -4 }, { 53387, 10, -4 }, { 9531, 10, -4 }, { 2876, 10, -3 }, { -47809, 10, -4 }, { -6862, 10, -4 }, { -23879, 10, -4 }, { -42189, 10, -4 }, { -20667, 10, -4 }, { -7993, 10, -4 }, { -13, 10, -2 }, { -566, 10, -4 }, { -2861, 10, -3 }, { -1233, 10, -4 }, { -22603, 10, -4 }, { 12869, 10, -4 }, { -11943, 10, -4 }, { -735, 10, -3 }, { 11275, 10, -4 }, { 1155, 10, -3 }, { -959, 10, -4 }, { 17666, 10, -4 }, { 18502, 10, -4 }, { 20923, 10, -4 }, { 292, 10, -2 }, { -50936, 10, -4 }, { 3219, 10, -3 }, { 3461, 10, -3 }, { 40243, 10, -4 }, { -65358, 10, -4 }, { 10249, 10, -4 }, { -27592, 10, -4 }, { -11673, 10, -4 }, { -16956, 10, -4 }, { 16283, 10, -4 }, { -45986, 10, -4 }, { -5844, 10, -4 }, { 27406, 10, -4 }, { 12387, 10, -4 }, { 16723, 10, -4 }, { 22502, 10, -4 }, { 36334, 10, -4 }, { 3454, 10, -3 }, { 36582, 10, -4 }, { 40881, 10, -4 }, { -71757, 10, -4 }, { -66968, 10, -4 }, { -68033, 10, -4 } }, z { { 282, 10, -4 }, { -347, 10, -4 }, { -1153, 10, -4 }, { 11555, 10, -4 }, { 788, 10, -4 }, { 125, 10, -4 }, { 75, 10, -4 }, { 336, 10, -4 }, { 168, 10, -4 }, { 336, 10, -4 }, { -15, 10, -4 }, { 197, 10, -4 }, { 293, 10, -4 }, { 323, 10, -4 }, { 369, 10, -4 }, { -101, 10, -4 }, { -36, 10, -4 }, { -5702, 10, -4 }, { 6334, 10, -4 }, { 297, 10, -4 }, { -5714, 10, -4 }, { 6322, 10, -4 }, { -10647, 10, -4 }, { 10359, 10, -4 }, { -1466, 10, -3 }, { 457, 10, -4 }, { -1073, 10, -3 }, { 10276, 10, -4 }, { -268, 10, -4 }, { 48, 10, -3 }, { -23, 10, -3 }, { 83, 10, -3 }, { -119, 10, -4 }, { -10722, 10, -4 }, { 11385, 10, -4 }, { 256, 10, -4 }, { -10566, 10, -4 }, { 11055, 10, -4 }, { -18902, 10, -4 }, { 18729, 10, -4 }, { -23216, 10, -4 }, { -14272, 10, -4 }, { -15254, 10, -4 }, { -1894, 10, -3 }, { 18429, 10, -4 }, { -2106, 10, -4 }, { -6865, 10, -4 }, { 10434, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4A3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836559, 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 { 45803, 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 { "10050765 1 18122062281196674404", "102385 1 18194401315636147818", "10411042 1 17329710920998148867", "10439779 11 18124019394309072112", "10937287 8 18338796818118220175", "1100329 8 18410853274913487594", "11059845 2 18051099744689751024", "12107183 9 16901873316295075265", "12608794 3 18118652549140873038", "12788726 201 17397814065995469082", "13590594 115 17113267637526977315", "1361 2 18337389439494256621", "138480 1 17978510828140982818", "13878862 14 18190721086449997469", "13944108 23 18046351825246516260", "13955234 65 18266742381430206227", "13965767 371 17969768847944864116", "14068700 686 18335988653496457547", "14790565 3 18411702110394749987", "14848178 96 18411979178292630969", "14849402 71 18409730630195859104", "15198563 99 17474955801151386967", "15400415 2 18410855507737922729", "15439362 3 18411419536244476524", "16988056 13 18048588223185944284", "18681886 176 18268985389314370458", "19301679 30 17398661312661988826", "19319366 153 18271799103998866487", "19427546 62 18409449185115335195", "21033648 144 18040994046933594973", "21133410 127 18113615698901420364", "21344244 78 17763726711959566659", "22033318 11 17051077117257408233", "22311459 1 18267303123401126403", "23559900 14 18267579113999966963", "23845131 108 18408603694948957011", "23929065 36 17693640924954281554", "255183 451 17480863026610067999", "283562 15 17470723772997355250", "3178227 256 18265626398291815178", "3380486 145 17543363003980414459", "376196 1 18260264136081094227", "4015057 19 17903641783508895251", "44555599 121 18056482743335294977", "474 4 18410857629155257241", "550186 72 17256527946500938213", "6058803 2 18058439904096298573", "6677587 24 16166292610613611230", "6695519 79 18268730436129530363", "6697151 62 17540512645277129663", "7808743 9 17977383064619650240", "9777508 108 18124031492687696794", "9849439 229 18268699683604975728", "9981440 41 18337386144942578851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58141, 10, -2 }, { 1237, 10, -2 }, { 821, 10, -2 }, { 92, 10, -2 }, { 1791, 10, -2 }, { 1025, 10, -2 }, { -7, 10, -2 }, { -1843, 10, -2 }, { -145, 10, -2 }, { -692, 10, -2 }, { 13, 10, -2 }, { 21, 10, -2 }, { -77, 10, -2 }, { -16, 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 { 1274177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 8, 5, 10, 3, 7, 4, 6, 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 { "42", "1 1.2", "10 -0.03", "11 -0.2", "12 -0.18", "13 0.15", "14 0.03", "15 -0.15", "16 0.05", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.11", "26 0.57", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.65", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.54", "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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 6 7 9 cation", "5 6 7 9 11 17 rings", "6 14 18 19 20 21 22 rings", "6 16 23 24 27 28 29 rings", "6 6 9 10 12 13 15 rings" } } }, count { heavy-atom 30, 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 2 } } }