PC-Compounds ::= { { id { id cid 54716040 }, 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 }, element { cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27 }, aid2 { 25, 14, 26, 10, 38, 9, 7, 9, 12, 8, 9, 10, 11, 14, 13, 28, 29, 11, 30, 15, 16, 17, 18, 19, 20, 31, 21, 32, 22, 33, 23, 34, 24, 35, 25, 36, 25, 37, 27, 39, 27, 40, 26, 41, 42, 43 }, order { single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -45204, 10, -4 }, { -32101, 10, -4 }, { 20759, 10, -4 }, { 10811, 10, -4 }, { -5957, 10, -4 }, { 1707, 10, -3 }, { -9359, 10, -4 }, { 30827, 10, -4 }, { 713, 10, -3 }, { 12986, 10, -4 }, { -365, 10, -4 }, { -15472, 10, -4 }, { 38776, 10, -4 }, { -22351, 10, -4 }, { -26973, 10, -4 }, { -13167, 10, -4 }, { 43688, 10, -4 }, { 41245, 10, -4 }, { -28188, 10, -4 }, { -36167, 10, -4 }, { -22359, 10, -4 }, { 51071, 10, -4 }, { 48627, 10, -4 }, { -40831, 10, -4 }, { -33859, 10, -4 }, { -44176, 10, -4 }, { 5354, 10, -3 }, { 30097, 10, -4 }, { 36452, 10, -4 }, { -2778, 10, -4 }, { -28859, 10, -4 }, { -4298, 10, -4 }, { 41843, 10, -4 }, { 37608, 10, -4 }, { -23664, 10, -4 }, { -4507, 10, -3 }, { -20442, 10, -4 }, { 15568, 10, -4 }, { 54896, 10, -4 }, { 50572, 10, -4 }, { -47145, 10, -4 }, { -53132, 10, -4 }, { 59292, 10, -4 } }, y { { -43273, 10, -4 }, { 30091, 10, -4 }, { 3292, 10, -3 }, { -13639, 10, -4 }, { 1252, 10, -4 }, { 9057, 10, -4 }, { 1465, 10, -3 }, { 4897, 10, -4 }, { -22, 10, -2 }, { 21647, 10, -4 }, { 24474, 10, -4 }, { -9551, 10, -4 }, { -1279, 10, -4 }, { 1856, 10, -3 }, { -9597, 10, -4 }, { -19934, 10, -4 }, { -14269, 10, -4 }, { 5979, 10, -4 }, { 14108, 10, -4 }, { -20026, 10, -4 }, { -30362, 10, -4 }, { -20002, 10, -4 }, { 246, 10, -4 }, { 20248, 10, -4 }, { -30409, 10, -4 }, { 29156, 10, -4 }, { -12744, 10, -4 }, { -1892, 10, -4 }, { 13552, 10, -4 }, { 34779, 10, -4 }, { -1669, 10, -4 }, { -19989, 10, -4 }, { -20048, 10, -4 }, { 16148, 10, -4 }, { 6852, 10, -4 }, { -19946, 10, -4 }, { -38375, 10, -4 }, { 40854, 10, -4 }, { -30117, 10, -4 }, { 5905, 10, -4 }, { 18242, 10, -4 }, { 35161, 10, -4 }, { -17205, 10, -4 } }, z { { -524, 10, -4 }, { 3971, 10, -4 }, { 9284, 10, -4 }, { 11353, 10, -4 }, { 4305, 10, -4 }, { 1028, 10, -3 }, { 1788, 10, -4 }, { 14656, 10, -4 }, { 8552, 10, -4 }, { 7965, 10, -4 }, { 3496, 10, -4 }, { 3139, 10, -4 }, { 3506, 10, -4 }, { -4102, 10, -4 }, { 11033, 10, -4 }, { -5886, 10, -4 }, { 4805, 10, -4 }, { -8146, 10, -4 }, { -15759, 10, -4 }, { 9903, 10, -4 }, { -7016, 10, -4 }, { -555, 10, -3 }, { -185, 10, -2 }, { -18095, 10, -4 }, { 877, 10, -4 }, { -8134, 10, -4 }, { -17202, 10, -4 }, { 2325, 10, -3 }, { 18403, 10, -4 }, { 1015, 10, -4 }, { 18224, 10, -4 }, { -12171, 10, -4 }, { 13821, 10, -4 }, { -9316, 10, -4 }, { -22402, 10, -4 }, { 16139, 10, -4 }, { -14107, 10, -4 }, { 7161, 10, -4 }, { -454, 10, -3 }, { -27564, 10, -4 }, { -26652, 10, -4 }, { -7387, 10, -4 }, { -25262, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E68800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 922187, 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 { 30448, 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 { "105312 117 18189613839453635205", "107951 10 17749963132887914619", "11991303 11 17968373447550957839", "12422481 6 18200328735492134123", "12623949 98 17769391739373769407", "12643181 29 18267305318884204470", "12714826 92 18410579504369088522", "12788726 201 18115301310186575915", "13135754 10 18187939399672664915", "13140716 1 18264183937641326344", "13533116 47 17628361785584488547", "13540713 4 18269823358681627912", "13690498 29 18338245962919831494", "14251757 5 18337677395270590580", "14790565 3 17907583527551029673", "15664445 248 17472989878893377693", "1813 80 18192996143215716475", "19319366 153 17605834711912110746", "20775438 99 17266327735252907381", "21307412 95 18057894545643425430", "21344244 181 18128794466128714095", "21641784 216 17386277818002608991", "21781051 124 18187652367172160745", "22182313 1 18271231837503385104", "22849339 104 18338806623681876007", "22907989 373 18335417993501578037", "23559900 14 18341891858474820464", "23566358 2 18267020738218773320", "350125 39 18335145289148947721", "4058900 60 17756988905311371821", "44062 13 18410014312522249710", "46194498 28 18198067082875356260", "463206 1 18127125265490919734", "484985 159 18129400214513523674", "59554788 170 18122906692218862455", "59755656 520 18200039417868068353", "621550 34 17694773417109039376", "633830 44 16443356334384045760", "70251023 43 18192715768009148787", "7237137 82 18261401060883895660", "7399639 24 17766546229309208768", "9658208 31 18340192000001538417", "9709674 26 18270663368306290313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54465, 10, -2 }, { 1095, 10, -2 }, { 471, 10, -2 }, { 152, 10, -2 }, { 995, 10, -2 }, { 184, 10, -2 }, { 45, 10, -2 }, { 428, 10, -2 }, { 442, 10, -2 }, { -765, 10, -2 }, { 16, 10, -2 }, { 66, 10, -2 }, { -32, 10, -2 }, { 195, 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 { 1180377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 12, 16, 14, 5, 10, 9, 15, 11, 6, 7, 4, 2, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.08", "11 -0.15", "12 0.12", "13 -0.14", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.11", "27 -0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.29", "6 -0.12", "7 0.15", "8 0.28", "9 0.62" } }, { 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 { 4, 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 { "6", "1 3 donor", "1 4 acceptor", "5 2 14 19 24 26 rings", "6 12 15 16 20 21 25 rings", "6 13 17 18 22 23 27 rings", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 27, 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 3 } } }