PC-Compounds ::= { { id { id cid 67448389 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 46, 19, 30, 15, 20, 23, 9, 15, 41, 20, 24, 25, 31, 57, 31, 34, 10, 12, 36, 11, 37, 38, 13, 14, 39, 40, 17, 42, 18, 43, 16, 20, 21, 19, 44, 19, 45, 22, 47, 24, 48, 26, 27, 49, 28, 29, 28, 50, 29, 51, 52, 53, 54, 55, 56, 32, 33, 58, 35, 59, 35, 60, 61 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 12, below 36, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -67611, 10, -4 }, { 13659, 10, -4 }, { -32053, 10, -4 }, { -9516, 10, -4 }, { -41265, 10, -4 }, { -10578, 10, -4 }, { 4573, 10, -3 }, { 48931, 10, -4 }, { -47769, 10, -4 }, { -42462, 10, -4 }, { -27488, 10, -4 }, { -6292, 10, -3 }, { -22056, 10, -4 }, { -19092, 10, -4 }, { -3387, 10, -3 }, { -28057, 10, -4 }, { -8229, 10, -4 }, { -5265, 10, -4 }, { 166, 10, -4 }, { -16219, 10, -4 }, { -34523, 10, -4 }, { -29031, 10, -4 }, { 415, 10, -3 }, { -17149, 10, -4 }, { 31769, 10, -4 }, { 12539, 10, -4 }, { 957, 10, -3 }, { 26347, 10, -4 }, { 23379, 10, -4 }, { 18537, 10, -4 }, { 53709, 10, -4 }, { 6609, 10, -3 }, { 74083, 10, -4 }, { 5698, 10, -3 }, { 69514, 10, -4 }, { -45622, 10, -4 }, { -45141, 10, -4 }, { -47382, 10, -4 }, { -67998, 10, -4 }, { -65607, 10, -4 }, { -42035, 10, -4 }, { -28507, 10, -4 }, { -23183, 10, -4 }, { -4682, 10, -4 }, { 1227, 10, -4 }, { -77236, 10, -4 }, { -43981, 10, -4 }, { -33927, 10, -4 }, { -12461, 10, -4 }, { 8368, 10, -4 }, { 3248, 10, -4 }, { 32772, 10, -4 }, { 27367, 10, -4 }, { 16031, 10, -4 }, { 15185, 10, -4 }, { 29461, 10, -4 }, { 51047, 10, -4 }, { 69586, 10, -4 }, { 83852, 10, -4 }, { 52952, 10, -4 }, { 75573, 10, -4 } }, y { { 414, 10, -4 }, { 31783, 10, -4 }, { -5893, 10, -4 }, { -19787, 10, -4 }, { 1465, 10, -4 }, { -35515, 10, -4 }, { -13455, 10, -4 }, { 8502, 10, -4 }, { 13222, 10, -4 }, { 25962, 10, -4 }, { 27516, 10, -4 }, { 12102, 10, -4 }, { 34329, 10, -4 }, { 22138, 10, -4 }, { -7182, 10, -4 }, { -18923, 10, -4 }, { 35766, 10, -4 }, { 23574, 10, -4 }, { 30389, 10, -4 }, { -24824, 10, -4 }, { -2434, 10, -3 }, { -35338, 10, -4 }, { -18228, 10, -4 }, { -40505, 10, -4 }, { -15068, 10, -4 }, { -22333, 10, -4 }, { -12544, 10, -4 }, { -20753, 10, -4 }, { -10965, 10, -4 }, { 38865, 10, -4 }, { -4031, 10, -4 }, { -8292, 10, -4 }, { 9, 10, -2 }, { 17159, 10, -4 }, { 13888, 10, -4 }, { 13708, 10, -4 }, { 25982, 10, -4 }, { 3479, 10, -3 }, { 20794, 10, -4 }, { 11315, 10, -4 }, { -36, 10, -4 }, { 38535, 10, -4 }, { 16824, 10, -4 }, { 41163, 10, -4 }, { 19354, 10, -4 }, { 5, 10, -3 }, { -2046, 10, -3 }, { -3977, 10, -3 }, { -49087, 10, -4 }, { -26765, 10, -4 }, { -9114, 10, -4 }, { -23983, 10, -4 }, { -6577, 10, -4 }, { 33695, 10, -4 }, { 49292, 10, -4 }, { 39014, 10, -4 }, { -19331, 10, -4 }, { -18448, 10, -4 }, { -2052, 10, -4 }, { 27155, 10, -4 }, { 2122, 10, -3 } }, z { { -6476, 10, -4 }, { 51, 10, -3 }, { -16198, 10, -4 }, { -12089, 10, -4 }, { 3765, 10, -4 }, { 4815, 10, -4 }, { -7428, 10, -4 }, { 1042, 10, -4 }, { -1638, 10, -4 }, { 5121, 10, -4 }, { 3896, 10, -4 }, { 148, 10, -4 }, { -6997, 10, -4 }, { 13651, 10, -4 }, { -412, 10, -3 }, { 2883, 10, -4 }, { -8133, 10, -4 }, { 12515, 10, -4 }, { 1622, 10, -4 }, { -1242, 10, -4 }, { 13937, 10, -4 }, { 20435, 10, -4 }, { -10933, 10, -4 }, { 15524, 10, -4 }, { -86, 10, -2 }, { -21294, 10, -4 }, { 595, 10, -4 }, { -20127, 10, -4 }, { 1761, 10, -4 }, { -10878, 10, -4 }, { -654, 10, -4 }, { 3876, 10, -4 }, { 10583, 10, -4 }, { 7606, 10, -4 }, { 12524, 10, -4 }, { -12387, 10, -4 }, { 15776, 10, -4 }, { 832, 10, -4 }, { -4158, 10, -4 }, { 1074, 10, -3 }, { 13771, 10, -4 }, { -14666, 10, -4 }, { 22202, 10, -4 }, { -16847, 10, -4 }, { 20138, 10, -4 }, { -5135, 10, -4 }, { 17603, 10, -4 }, { 2903, 10, -3 }, { 20226, 10, -4 }, { -30295, 10, -4 }, { 8741, 10, -4 }, { -28279, 10, -4 }, { 10868, 10, -4 }, { -20204, 10, -4 }, { -10874, 10, -4 }, { -10147, 10, -4 }, { -13797, 10, -4 }, { 2334, 10, -4 }, { 14291, 10, -4 }, { 8858, 10, -4 }, { 17724, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04052E4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1245552, 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 { 71109, 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 { "10074138 170 18264187176868944106", "10256941 240 17391062639125213228", "10675989 125 17327732899416243229", "10838868 158 17536886833452869328", "10864689 126 17907866102640449644", "12128747 34 18051984623848596670", "12422481 6 18199487595789464576", "13402501 40 18271805696383561601", "13561361 72 18411415082400222752", "14394314 77 18271811155889220073", "15001296 14 18261959669264424844", "150020 26 17764877179057710440", "15274700 208 16629103573064741000", "15444296 7 18060134384521544941", "15968369 153 18202286952082980653", "16067690 210 18334285453759736928", "16112460 7 18056771935360012137", "21133410 221 18057017290179020824", "21792965 270 18263371463632071225", "3383291 50 18408327705157199659", "354706 109 18267845230153113072", "373842 8 18266179607348871524", "4144715 1 18189906494763376394", "42626532 9 18120970268086873602", "463206 1 18409175423757970032", "469060 322 17824843148079416309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67688, 10, -2 }, { 1486, 10, -2 }, { 568, 10, -2 }, { 16, 10, -1 }, { 1893, 10, -2 }, { 102, 10, -2 }, { -18, 10, -2 }, { 348, 10, -2 }, { 385, 10, -2 }, { -396, 10, -2 }, { 7, 10, -1 }, { 22, 10, -2 }, { -104, 10, -2 }, { 214, 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 { 146334, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3669, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 123, 75, 93, 63, 25, 12, 132, 126, 136, 21, 65, 117, 15, 109, 85, 71, 102, 103, 20, 28, 119, 121, 91, 77, 69, 116, 104, 100, 23, 7, 60, 118, 22, 113, 37, 74, 133, 56, 89, 3, 72, 29, 17, 87, 95, 58, 64, 115, 90, 139, 6, 67, 82, 138, 111, 73, 83, 53, 68, 42, 4, 86, 125, 46, 134, 31, 62, 43, 45, 120, 54, 51, 106, 122, 36, 34, 59, 129, 108, 124, 80, 105, 66, 110, 5, 48, 19, 10, 26, 98, 32, 14, 24, 131, 97, 79, 13, 49, 55, 112, 39, 135, 41, 84, 92, 52, 18, 8, 70, 76, 9, 81, 33, 107, 137, 47, 99, 141, 11, 78, 35, 38, 16, 40, 130, 101, 96, 44, 114, 88, 128, 57, 2, 140, 127, 94, 61, 30, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.68", "10 0.14", "11 -0.14", "12 0.28", "13 -0.15", "14 -0.15", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.39", "21 -0.15", "22 -0.15", "23 0.08", "24 0.16", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.41", "32 -0.15", "33 -0.15", "34 0.16", "35 -0.15", "4 -0.17", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "7 -0.6", "8 -0.62", "9 0.3" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "6 11 13 14 17 18 19 rings", "6 23 25 26 27 28 29 rings", "6 6 16 20 21 22 24 rings", "6 8 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 4 } } }