PC-Compound ::= { id { id cid 4523876 }, 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 }, element { s, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 13, 20, 16, 20, 24, 30, 27, 31, 8, 9, 15, 15, 21, 41, 10, 32, 33, 11, 34, 35, 12, 14, 18, 19, 13, 36, 16, 17, 37, 17, 38, 22, 39, 23, 40, 42, 43, 25, 26, 24, 44, 24, 45, 27, 46, 28, 47, 29, 29, 48, 49, 50, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 6905, 10, -4 }, { 50933, 10, -4 }, { 65518, 10, -4 }, { -49233, 10, -4 }, { -35276, 10, -4 }, { 4503, 10, -4 }, { -2306, 10, -4 }, { 10267, 10, -4 }, { 3216, 10, -4 }, { 25053, 10, -4 }, { -10716, 10, -4 }, { 30316, 10, -4 }, { 44045, 10, -4 }, { 33563, 10, -4 }, { 2572, 10, -4 }, { 52375, 10, -4 }, { 47434, 10, -4 }, { -20154, 10, -4 }, { -14222, 10, -4 }, { 64531, 10, -4 }, { -10937, 10, -4 }, { -33097, 10, -4 }, { -27166, 10, -4 }, { -36605, 10, -4 }, { -18955, 10, -4 }, { -11415, 10, -4 }, { -27451, 10, -4 }, { -1991, 10, -3 }, { -27928, 10, -4 }, { -52136, 10, -4 }, { -43724, 10, -4 }, { 8444, 10, -4 }, { 5389, 10, -4 }, { 5897, 10, -4 }, { 10244, 10, -4 }, { 23993, 10, -4 }, { 29431, 10, -4 }, { 54028, 10, -4 }, { -17582, 10, -4 }, { -6957, 10, -4 }, { 221, 10, -4 }, { 69845, 10, -4 }, { 69378, 10, -4 }, { -40405, 10, -4 }, { -29213, 10, -4 }, { -1927, 10, -3 }, { -5206, 10, -4 }, { -20272, 10, -4 }, { -3429, 10, -3 }, { -51203, 10, -4 }, { -46097, 10, -4 }, { -62606, 10, -4 }, { -51166, 10, -4 }, { -37901, 10, -4 }, { -49224, 10, -4 } }, y { { -5175, 10, -4 }, { 21299, 10, -4 }, { 3803, 10, -4 }, { 32075, 10, -4 }, { -12925, 10, -4 }, { -353, 10, -4 }, { -21622, 10, -4 }, { -4857, 10, -4 }, { 14238, 10, -4 }, { -2886, 10, -4 }, { 18974, 10, -4 }, { 9069, 10, -4 }, { 10427, 10, -4 }, { -13092, 10, -4 }, { -8914, 10, -4 }, { 438, 10, -4 }, { -11462, 10, -4 }, { 19752, 10, -4 }, { 22597, 10, -4 }, { 17028, 10, -4 }, { -26238, 10, -4 }, { 24153, 10, -4 }, { 26998, 10, -4 }, { 27775, 10, -4 }, { -17198, 10, -4 }, { -39827, 10, -4 }, { -21743, 10, -4 }, { -44371, 10, -4 }, { -3533, 10, -3 }, { 35625, 10, -4 }, { -18255, 10, -4 }, { -15504, 10, -4 }, { 295, 10, -4 }, { 17425, 10, -4 }, { 19524, 10, -4 }, { 1698, 10, -3 }, { -22378, 10, -4 }, { -19303, 10, -4 }, { 16997, 10, -4 }, { 22057, 10, -4 }, { -28659, 10, -4 }, { 17148, 10, -4 }, { 24128, 10, -4 }, { 24742, 10, -4 }, { 29651, 10, -4 }, { -6688, 10, -4 }, { -46966, 10, -4 }, { -54953, 10, -4 }, { -39539, 10, -4 }, { 27017, 10, -4 }, { 44142, 10, -4 }, { 3881, 10, -3 }, { -25143, 10, -4 }, { -22799, 10, -4 }, { -9849, 10, -4 } }, z { { -36288, 10, -4 }, { 13054, 10, -4 }, { 5185, 10, -4 }, { 399, 10, -4 }, { 16054, 10, -4 }, { -9352, 10, -4 }, { -18049, 10, -4 }, { 3058, 10, -4 }, { -10809, 10, -4 }, { 3483, 10, -4 }, { -7827, 10, -4 }, { 8435, 10, -4 }, { 8627, 10, -4 }, { -1109, 10, -4 }, { -20372, 10, -4 }, { 4134, 10, -4 }, { -802, 10, -4 }, { -18068, 10, -4 }, { 5179, 10, -4 }, { 10848, 10, -4 }, { -7797, 10, -4 }, { -15305, 10, -4 }, { 7943, 10, -4 }, { -2299, 10, -4 }, { -831, 10, -4 }, { -4679, 10, -4 }, { 9254, 10, -4 }, { 5406, 10, -4 }, { 12374, 10, -4 }, { 1391, 10, -3 }, { 26242, 10, -4 }, { 4708, 10, -4 }, { 11416, 10, -4 }, { -20928, 10, -4 }, { -4351, 10, -4 }, { 12307, 10, -4 }, { -4974, 10, -4 }, { -4341, 10, -4 }, { -28254, 10, -4 }, { 13242, 10, -4 }, { -2495, 10, -3 }, { 20434, 10, -4 }, { 4049, 10, -4 }, { -23324, 10, -4 }, { 18259, 10, -4 }, { -3335, 10, -4 }, { -10029, 10, -4 }, { 783, 10, -3 }, { 20084, 10, -4 }, { 20619, 10, -4 }, { 1722, 10, -3 }, { 14237, 10, -4 }, { 22103, 10, -4 }, { 34329, 10, -4 }, { 30597, 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 "0045076400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1249944, 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 { 50904, 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 18113624486656292187", "11112241 14 18126574414771854897", "12422481 6 18269854157770222936", "12597179 24 18268712718772085855", "12788726 201 18124564678460143887", "13135754 10 18335422417259896382", "13947930 73 17608366844621598618", "13965767 371 18054262927483193107", "144659 39 18202005456121913972", "14856354 85 18051133894006349846", "15338160 23 18337952402263904244", "15357212 105 18337686307966468596", "16114785 44 18270666662435319814", "161222 619 17988657284819883057", "1813 80 17313944268116572998", "20587220 17 16984934981992382121", "20600515 1 18055094287154322187", "21033648 29 18201145599041926640", "21344244 78 17900276487322037587", "23419403 2 17486243061115228767", "23598288 3 18269269235218030052", "238918 7 18267040392310743555", "244849 19 17701282259762561111", "4058900 60 18053101722597238040", "4409770 3 18335411405232716063", "5080951 261 17896574307137934376", "508180 173 16200139964105069040", "5104073 3 18263343894674523664", "59755656 520 18338508634867115756", "7097593 13 17617105049773857919", "7288768 16 18270394988879927261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60838, 10, -2 }, { 1162, 10, -2 }, { 53, 10, -1 }, { 229, 10, -2 }, { 1633, 10, -2 }, { 254, 10, -2 }, { 161, 10, -2 }, { -835, 10, -2 }, { -787, 10, -2 }, { -898, 10, -2 }, { -115, 10, -2 }, { -111, 10, -2 }, { 34, 10, -2 }, { 217, 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 { 1307557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 192, 116, 102, 65, 146, 108, 189, 17, 164, 53, 9, 155, 73, 167, 56, 190, 199, 198, 191, 197, 210, 109, 41, 8, 194, 117, 55, 165, 92, 111, 40, 119, 43, 115, 71, 182, 19, 18, 61, 184, 136, 113, 208, 181, 137, 149, 127, 69, 175, 161, 180, 52, 205, 21, 209, 86, 140, 46, 89, 74, 14, 204, 168, 122, 34, 126, 195, 142, 79, 77, 59, 130, 42, 58, 160, 120, 62, 50, 173, 178, 151, 171, 172, 16, 147, 185, 131, 68, 90, 13, 106, 144, 162, 10, 145, 107, 49, 201, 206, 148, 32, 128, 94, 211, 3, 72, 177, 176, 125, 152, 23, 33, 166, 31, 134, 100, 157, 26, 153, 76, 163, 66, 193, 105, 35, 104, 183, 5, 110, 96, 98, 93, 24, 70, 132, 7, 37, 196, 30, 207, 129, 95, 121, 124, 203, 36, 28, 135, 64, 143, 91, 114, 154, 48, 99, 159, 101, 45, 78, 158, 88, 63, 25, 103, 200, 54, 118, 170, 138, 82, 20, 83, 67, 44, 38, 11, 123, 112, 4, 202, 39, 57, 174, 51, 85, 27, 2, 139, 15, 179, 133, 84, 97, 169, 187, 81, 12, 22, 29, 60, 75, 6, 188, 87, 186, 141, 80, 150, 47, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.38", "10 -0.14", "11 -0.14", "12 -0.15", "13 0.08", "14 -0.15", "15 0.5", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.56", "21 0.12", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.66", "7 -0.55", "8 0.44", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 3 13 16 20 rings", "6 10 12 13 14 16 17 rings", "6 11 18 19 22 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 } }