PC-Compounds ::= { { id { id cid 19146975 }, 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 { n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 10, 30, 10, 23, 20, 24, 41, 15, 43, 44, 20, 23, 24, 27, 8, 9, 29, 11, 13, 12, 14, 15, 16, 31, 17, 32, 18, 33, 19, 34, 20, 21, 35, 22, 36, 21, 37, 22, 38, 39, 40, 42, 25, 26, 45, 28, 46, 28, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { -11769, 10, -4 }, { 1316, 10, -4 }, { 35753, 10, -4 }, { 1072, 10, -3 }, { 25332, 10, -4 }, { 52806, 10, -4 }, { -24182, 10, -4 }, { -3529, 10, -3 }, { -28002, 10, -4 }, { 678, 10, -4 }, { -43538, 10, -4 }, { -24468, 10, -4 }, { -37173, 10, -4 }, { -35114, 10, -4 }, { 11768, 10, -4 }, { -53668, 10, -4 }, { -28044, 10, -4 }, { -47304, 10, -4 }, { -38688, 10, -4 }, { 23955, 10, -4 }, { -5555, 10, -3 }, { -35155, 10, -4 }, { 13774, 10, -4 }, { 49366, 10, -4 }, { 58488, 10, -4 }, { 7201, 10, -3 }, { 66038, 10, -4 }, { 75942, 10, -4 }, { -22489, 10, -4 }, { -12622, 10, -4 }, { -42297, 10, -4 }, { -19076, 10, -4 }, { -30803, 10, -4 }, { -37948, 10, -4 }, { -60065, 10, -4 }, { -25327, 10, -4 }, { -48764, 10, -4 }, { -44231, 10, -4 }, { -6343, 10, -3 }, { -37948, 10, -4 }, { 34076, 10, -4 }, { 14583, 10, -4 }, { 1724, 10, -4 }, { 18943, 10, -4 }, { 55377, 10, -4 }, { 79473, 10, -4 }, { 68578, 10, -4 }, { 86426, 10, -4 } }, y { { -5712, 10, -4 }, { 6954, 10, -4 }, { -6804, 10, -4 }, { -1554, 10, -3 }, { 6466, 10, -4 }, { 417, 10, -3 }, { -1115, 10, -4 }, { -11429, 10, -4 }, { 12633, 10, -4 }, { -1653, 10, -4 }, { -10703, 10, -4 }, { 17167, 10, -4 }, { -2157, 10, -3 }, { 20956, 10, -4 }, { -6578, 10, -4 }, { -20116, 10, -4 }, { 30023, 10, -4 }, { -30982, 10, -4 }, { 33812, 10, -4 }, { -2128, 10, -4 }, { -30255, 10, -4 }, { 38345, 10, -4 }, { 10544, 10, -4 }, { -426, 10, -3 }, { -10651, 10, -4 }, { -8231, 10, -4 }, { 6278, 10, -4 }, { 381, 10, -4 }, { -709, 10, -4 }, { -9341, 10, -4 }, { -3099, 10, -4 }, { 10926, 10, -4 }, { -22272, 10, -4 }, { 1755, 10, -3 }, { -19581, 10, -4 }, { 33544, 10, -4 }, { -38882, 10, -4 }, { 40289, 10, -4 }, { -37591, 10, -4 }, { 4835, 10, -3 }, { -10236, 10, -4 }, { 17452, 10, -4 }, { -1922, 10, -3 }, { -19874, 10, -4 }, { -17379, 10, -4 }, { -13051, 10, -4 }, { 13073, 10, -4 }, { 2413, 10, -4 } }, z { { 1482, 10, -4 }, { -13078, 10, -4 }, { 5477, 10, -4 }, { 14624, 10, -4 }, { -11143, 10, -4 }, { -6813, 10, -4 }, { -4769, 10, -4 }, { -2761, 10, -4 }, { -425, 10, -4 }, { -2709, 10, -4 }, { 8466, 10, -4 }, { 12284, 10, -4 }, { -12153, 10, -4 }, { -907, 10, -3 }, { 3863, 10, -4 }, { 10298, 10, -4 }, { 16347, 10, -4 }, { -1032, 10, -3 }, { -5008, 10, -4 }, { -832, 10, -4 }, { 905, 10, -4 }, { 77, 10, -2 }, { -16723, 10, -4 }, { 318, 10, -3 }, { 11422, 10, -4 }, { 9271, 10, -4 }, { -8604, 10, -4 }, { -912, 10, -4 }, { -15634, 10, -4 }, { 10907, 10, -4 }, { 16101, 10, -4 }, { 19352, 10, -4 }, { -20929, 10, -4 }, { -18995, 10, -4 }, { 1906, 10, -3 }, { 26256, 10, -4 }, { -17628, 10, -4 }, { -11737, 10, -4 }, { 2339, 10, -4 }, { 10867, 10, -4 }, { 14886, 10, -4 }, { -25025, 10, -4 }, { 17372, 10, -4 }, { 1857, 10, -3 }, { 19348, 10, -4 }, { 15515, 10, -4 }, { -16672, 10, -4 }, { -2771, 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 "012428DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1146001, 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 { 61056, 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 { "10319688 45 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"18927931 339 18272368698335539799", "19427546 20 18409164394661093125", "21033648 29 16844994737744524096", "21130935 74 18336819802973075330", "21236236 1 18333168353887481154", "21304303 172 18131355241974240899", "2132832 1 18261677077042024045", "21585481 151 18194956354676821354", "21814621 53 17774719750290650474", "23081809 10 17822295665695044598", "23522609 53 17896906295737249308", "23559900 14 17387412556677936795", "249057 25 18040723588869966380", "25147074 1 18114196253676737236", "2747138 104 18264491852647337442", "283562 15 18408040711142388019", "3418910 222 18200317740444941544", "34797466 226 17917159407310265772", "3504750 166 18411694366289706030", "3663271 9 18334855001210127552", "397830 11 17774145942390652330", "4015057 19 16443355316081697316", "4169191 19 17168438164020209004", "4409770 3 18411693271958606261", "4938544 92 18338513041092332364", "497634 4 18186795881108477758", "5104073 3 18335130948316138602", "5219985 9 18268431403553456647", "57634706 229 17629779880780227345", "5969126 39 18272642481394796151", "9831232 110 18199757939140235934", "9849439 229 17552651244462568729", "9896288 288 18341619174726504611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54634, 10, -2 }, { 1764, 10, -2 }, { 366, 10, -2 }, { 139, 10, -2 }, { 3419, 10, -2 }, { 207, 10, -2 }, { 2, 10, -2 }, { -67, 10, -1 }, { 177, 10, -2 }, { -1002, 10, -2 }, { 41, 10, -2 }, { -16, 10, -2 }, { 22, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1198902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 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 { 1, 124, 135, 38, 107, 46, 70, 109, 92, 2, 64, 136, 23, 154, 126, 134, 115, 79, 90, 131, 67, 118, 116, 114, 146, 82, 127, 47, 150, 27, 141, 26, 101, 33, 108, 152, 45, 129, 5, 104, 84, 140, 91, 119, 68, 145, 81, 80, 142, 63, 49, 120, 31, 15, 130, 86, 155, 42, 58, 54, 88, 144, 8, 147, 151, 53, 76, 156, 110, 55, 113, 117, 51, 112, 106, 138, 12, 143, 69, 24, 93, 87, 37, 148, 75, 122, 133, 83, 123, 132, 98, 103, 105, 139, 13, 9, 137, 44, 16, 111, 29, 71, 35, 125, 95, 11, 30, 56, 128, 62, 25, 78, 60, 77, 102, 52, 121, 20, 34, 96, 65, 50, 14, 153, 43, 74, 10, 18, 73, 41, 72, 85, 94, 100, 21, 89, 36, 19, 32, 149, 97, 22, 61, 66, 48, 99, 59, 4, 6, 39, 3, 57, 7, 28, 40, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.87", "10 0.41", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.41", "21 -0.15", "22 -0.15", "23 0.47", "24 0.41", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.6", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.4", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 0.66", "8 -0.14", "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 { 6, 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 { "12", "1 1 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 acceptor", "3 1 2 10 cation", "3 2 5 23 cation", "6 2 5 10 15 20 23 rings", "6 6 24 25 26 27 28 rings", "6 8 11 13 16 18 21 rings", "6 9 12 14 17 19 22 rings" } } }, count { heavy-atom 28, 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 23 } } }