PC-Compounds ::= { { id { id cid 37838 }, 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, 49, 50 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 12, 8, 42, 12, 16, 17, 20, 6, 7, 8, 24, 9, 25, 26, 10, 27, 28, 12, 13, 10, 29, 30, 31, 32, 14, 15, 33, 18, 19, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 21, 43, 22, 44, 45, 46, 47, 23, 48, 23, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 5, bottom 12, below 13, parity any, type tetrahedral } }, 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, 49, 50 }, conformers { { x { { -4947, 10, -4 }, { 22376, 10, -4 }, { 682, 10, -4 }, { -45913, 10, -4 }, { 24241, 10, -4 }, { 37657, 10, -4 }, { 28464, 10, -4 }, { 15149, 10, -4 }, { 4656, 10, -3 }, { 40571, 10, -4 }, { -18846, 10, -4 }, { 2963, 10, -4 }, { 10926, 10, -4 }, { -26078, 10, -4 }, { -24354, 10, -4 }, { -41239, 10, -4 }, { -39568, 10, -4 }, { 93, 10, -2 }, { 8855, 10, -4 }, { -60479, 10, -4 }, { 5427, 10, -4 }, { 4984, 10, -4 }, { 3269, 10, -4 }, { 19403, 10, -4 }, { 42073, 10, -4 }, { 36986, 10, -4 }, { 20564, 10, -4 }, { 31624, 10, -4 }, { 5694, 10, -3 }, { 46514, 10, -4 }, { 37479, 10, -4 }, { 47812, 10, -4 }, { -20311, 10, -4 }, { -22715, 10, -4 }, { -23285, 10, -4 }, { -21488, 10, -4 }, { -2003, 10, -3 }, { -44095, 10, -4 }, { -45912, 10, -4 }, { -43023, 10, -4 }, { -42338, 10, -4 }, { 22312, 10, -4 }, { 10711, 10, -4 }, { 9904, 10, -4 }, { -64023, 10, -4 }, { -63997, 10, -4 }, { -65234, 10, -4 }, { 4041, 10, -4 }, { 3255, 10, -4 }, { 232, 10, -4 } }, y { { 10842, 10, -4 }, { -515, 10, -4 }, { 14847, 10, -4 }, { 243, 10, -3 }, { 8379, 10, -4 }, { 146, 10, -3 }, { 221, 10, -2 }, { 91, 10, -3 }, { 12388, 10, -4 }, { 25678, 10, -4 }, { 12628, 10, -4 }, { 9648, 10, -4 }, { -1308, 10, -3 }, { 13965, 10, -4 }, { 736, 10, -4 }, { 14296, 10, -4 }, { 1478, 10, -4 }, { -22799, 10, -4 }, { -15598, 10, -4 }, { 2642, 10, -4 }, { -35611, 10, -4 }, { -28411, 10, -4 }, { -38417, 10, -4 }, { 9977, 10, -4 }, { -2076, 10, -4 }, { -7112, 10, -4 }, { 29613, 10, -4 }, { 21964, 10, -4 }, { 11241, 10, -4 }, { 1192, 10, -3 }, { 3158, 10, -3 }, { 31671, 10, -4 }, { 219, 10, -2 }, { 23051, 10, -4 }, { 5629, 10, -4 }, { -8629, 10, -4 }, { 203, 10, -4 }, { 23504, 10, -4 }, { 14622, 10, -4 }, { -7586, 10, -4 }, { 10037, 10, -4 }, { 7939, 10, -4 }, { -20884, 10, -4 }, { -803, 10, -3 }, { -6441, 10, -4 }, { 11317, 10, -4 }, { 2841, 10, -4 }, { -43393, 10, -4 }, { -30587, 10, -4 }, { -48386, 10, -4 } }, z { { 2098, 10, -4 }, { -18341, 10, -4 }, { -19889, 10, -4 }, { 3843, 10, -4 }, { 3529, 10, -4 }, { 5723, 10, -4 }, { -1631, 10, -4 }, { -6072, 10, -4 }, { 11559, 10, -4 }, { 6923, 10, -4 }, { -318, 10, -4 }, { -9033, 10, -4 }, { -1785, 10, -4 }, { 13045, 10, -4 }, { -8138, 10, -4 }, { 11154, 10, -4 }, { -9383, 10, -4 }, { -11439, 10, -4 }, { 11618, 10, -4 }, { 2525, 10, -4 }, { -7513, 10, -4 }, { 15545, 10, -4 }, { 5979, 10, -4 }, { 13258, 10, -4 }, { -3668, 10, -4 }, { 12489, 10, -4 }, { -638, 10, -4 }, { -1211, 10, -3 }, { 8275, 10, -4 }, { 22511, 10, -4 }, { 15629, 10, -4 }, { 1311, 10, -4 }, { -6016, 10, -4 }, { 18186, 10, -4 }, { 19629, 10, -4 }, { -3167, 10, -4 }, { -18188, 10, -4 }, { 5899, 10, -4 }, { 21071, 10, -4 }, { -14502, 10, -4 }, { -15678, 10, -4 }, { -23122, 10, -4 }, { -22029, 10, -4 }, { 19304, 10, -4 }, { -2475, 10, -4 }, { -3177, 10, -4 }, { 12394, 10, -4 }, { -14963, 10, -4 }, { 26045, 10, -4 }, { 9033, 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 "000093CE00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 536527, 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 { 3553, 10, -2 } }, { 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 18341608239681804873", "10382601 240 18335980865945302767", "10692045 39 17702646793291777330", "11112662 9 18412539942318052042", "11370993 70 18410293631425079161", "11421498 54 17632581509258012601", "11578080 2 17342081947729264240", "12035758 1 18338791222752241306", "12553582 1 17546449977496128599", "12596602 18 17631752525489781187", "12633257 1 18262784290163314248", "12788726 201 17615133621193260550", "13032168 30 18199741626030745599", "13083527 12 17971730208535907755", "13140716 1 18408040706203803402", "14178342 30 18335432270131001625", "14223421 5 18193838146000584333", "14251757 17 14261345907789364928", "14341114 328 18060135461836071209", "14787075 74 18058723757704539601", "14863182 85 18260843569960650983", "15338160 23 17619337045952485680", "15848700 24 9223236243174536528", "17138139 8 17624941175077562255", "20028762 73 18271516537953646894", "20197701 30 18337662109360093218", "204376 136 18409445929266263808", "20511986 3 18058996325504777493", "20567600 347 18409731759376788187", "20645477 70 18264761070224851719", "21049683 118 18054198167586067496", "21054139 6 18270386317757519415", "21197605 99 18191876823853360723", "21421861 104 18196658389099343865", "21524375 3 18412256268412979480", "21731228 192 18409165541174501722", "221357 26 10447934953854409971", "22224240 67 18339071687635995145", "22956985 138 17607235468541834730", "23419403 2 12773304168242768940", "23558518 356 17692236852331366389", "23559900 14 16628006010718827933", "239999 70 18059303071477785605", "298252 57 16702299087757503452", "33824 294 18409168779659080963", "34934 24 18060415820611784805", "3797600 57 17560794407875741657", "392239 28 18271249447101115323", "427121 178 18412543227936261706", "4340502 62 18408890650794086507", "465052 167 17385443215525766368", "474 4 18342460369498481432", "5104073 3 18265625282454704945", "58807428 26 18335410284014182482", "59755656 520 18339917225421475708", "633830 44 18131072632013646212", "7097593 13 17766008194455497929", "7364860 26 18197218044549091406", "81228 2 17829029250649050712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 87, 10, -1 }, { 369, 10, -2 }, { 148, 10, -2 }, { 926, 10, -2 }, { 43, 10, -1 }, { -21, 10, -2 }, { -686, 10, -2 }, { 243, 10, -2 }, { -246, 10, -2 }, { 62, 10, -2 }, { -14, 10, -2 }, { 14, 10, -2 }, { -3, 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 { 951664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 10, -1 } } } } }, 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 { 8, 119, 16, 54, 30, 10, 83, 53, 55, 110, 33, 84, 38, 135, 43, 40, 75, 118, 146, 133, 71, 86, 115, 67, 90, 64, 150, 29, 62, 120, 131, 24, 87, 130, 76, 26, 34, 100, 132, 35, 17, 48, 93, 105, 128, 23, 121, 112, 46, 101, 97, 11, 127, 129, 52, 142, 140, 6, 27, 72, 136, 59, 98, 92, 28, 151, 19, 70, 73, 95, 57, 31, 18, 91, 102, 111, 68, 144, 39, 12, 36, 134, 49, 51, 141, 7, 143, 107, 63, 147, 122, 69, 154, 116, 41, 152, 149, 108, 5, 66, 88, 13, 60, 65, 42, 155, 58, 148, 137, 114, 96, 44, 45, 139, 124, 103, 82, 21, 3, 9, 32, 117, 37, 138, 94, 80, 20, 77, 89, 79, 74, 99, 15, 85, 14, 104, 47, 145, 25, 4, 156, 56, 153, 78, 22, 106, 1, 61, 113, 125, 123, 2, 109, 50, 126, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "11 0.28", "12 0.66", "13 -0.14", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.27", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "4 -0.81", "42 0.4", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "50 0.15", "8 0.48" } }, { 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 { 72, 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 2 donor", "1 3 acceptor", "1 4 cation", "5 5 6 7 9 10 rings", "6 13 18 19 21 22 23 rings", "6 4 11 14 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }