PC-Compound ::= { id { id cid 17433488 }, 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 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 14, 24, 7, 8, 11, 9, 10, 12, 13, 18, 13, 21, 21, 48, 49, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 15, 16, 17, 37, 19, 38, 19, 39, 20, 22, 40, 21, 23, 25, 41, 26, 42, 43, 44, 45, 26, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 49858, 10, -4 }, { 28, 10, -3 }, { 26627, 10, -4 }, { -2802, 10, -3 }, { -29797, 10, -4 }, { -47976, 10, -4 }, { 373, 10, -3 }, { 11959, 10, -4 }, { 15129, 10, -4 }, { 23622, 10, -4 }, { -10969, 10, -4 }, { 39333, 10, -4 }, { -23789, 10, -4 }, { 50776, 10, -4 }, { 40492, 10, -4 }, { 6338, 10, -3 }, { 53097, 10, -4 }, { -3951, 10, -3 }, { 64539, 10, -4 }, { -46717, 10, -4 }, { -41271, 10, -4 }, { -4465, 10, -3 }, { -58721, 10, -4 }, { 48803, 10, -4 }, { -5658, 10, -3 }, { -63626, 10, -4 }, { -4742, 10, -4 }, { 6665, 10, -4 }, { 15108, 10, -4 }, { 944, 10, -3 }, { 17891, 10, -4 }, { 11621, 10, -4 }, { 20997, 10, -4 }, { 32128, 10, -4 }, { -11574, 10, -4 }, { -9991, 10, -4 }, { 31829, 10, -4 }, { 72341, 10, -4 }, { 54006, 10, -4 }, { 74353, 10, -4 }, { -39325, 10, -4 }, { -64528, 10, -4 }, { 47994, 10, -4 }, { 57728, 10, -4 }, { 39858, 10, -4 }, { -60342, 10, -4 }, { -72904, 10, -4 }, { -52662, 10, -4 }, { -43661, 10, -4 } }, y { { -13768, 10, -4 }, { -1111, 10, -3 }, { -198, 10, -4 }, { -1204, 10, -4 }, { -15982, 10, -4 }, { -14339, 10, -4 }, { 112, 10, -3 }, { -19982, 10, -4 }, { 8655, 10, -4 }, { -1315, 10, -3 }, { -17933, 10, -4 }, { 5295, 10, -4 }, { -11279, 10, -4 }, { -1577, 10, -4 }, { 17762, 10, -4 }, { 4019, 10, -4 }, { 23357, 10, -4 }, { 4824, 10, -4 }, { 16487, 10, -4 }, { 792, 10, -4 }, { -9729, 10, -4 }, { 15324, 10, -4 }, { 7167, 10, -4 }, { -13898, 10, -4 }, { 21715, 10, -4 }, { 17634, 10, -4 }, { 8025, 10, -4 }, { -1246, 10, -4 }, { -23048, 10, -4 }, { -2909, 10, -3 }, { 17169, 10, -4 }, { 12575, 10, -4 }, { -1146, 10, -3 }, { -20028, 10, -4 }, { -28366, 10, -4 }, { -18303, 10, -4 }, { 23346, 10, -4 }, { -1279, 10, -4 }, { 33049, 10, -4 }, { 20838, 10, -4 }, { 18709, 10, -4 }, { 4187, 10, -4 }, { -24299, 10, -4 }, { -9481, 10, -4 }, { -8505, 10, -4 }, { 29874, 10, -4 }, { 22571, 10, -4 }, { -756, 10, -3 }, { -22191, 10, -4 } }, z { { -701, 10, -3 }, { -628, 10, -4 }, { 1013, 10, -4 }, { -10929, 10, -4 }, { 802, 10, -3 }, { 22868, 10, -4 }, { -7976, 10, -4 }, { 66, 10, -4 }, { -1077, 10, -4 }, { 7243, 10, -4 }, { -7013, 10, -4 }, { 3063, 10, -4 }, { -3027, 10, -4 }, { -985, 10, -4 }, { 921, 10, -3 }, { 1115, 10, -4 }, { 11309, 10, -4 }, { -7405, 10, -4 }, { 7263, 10, -4 }, { 3955, 10, -4 }, { 11263, 10, -4 }, { -14975, 10, -4 }, { 7543, 10, -4 }, { -2123, 10, -3 }, { -11473, 10, -4 }, { -201, 10, -4 }, { -8506, 10, -4 }, { -18295, 10, -4 }, { -10001, 10, -4 }, { 5634, 10, -4 }, { -7424, 10, -4 }, { 8556, 10, -4 }, { 17773, 10, -4 }, { 7264, 10, -4 }, { -3638, 10, -4 }, { -1794, 10, -3 }, { 12637, 10, -4 }, { -2002, 10, -4 }, { 16128, 10, -4 }, { 8908, 10, -4 }, { -23844, 10, -4 }, { 16224, 10, -4 }, { -24504, 10, -4 }, { -25775, 10, -4 }, { -24503, 10, -4 }, { -17576, 10, -4 }, { 2523, 10, -4 }, { 28745, 10, -4 }, { 27606, 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 "010A039000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1058217, 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 { 50927, 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 { "10 15 18113899394121819128", "10319926 262 17895203220443510283", "10554248 39 17131839750699202860", "11089746 13 17917985088058989048", "11497681 19 17773590715058130447", "12403259 118 17968097568409978229", "12403259 415 18410017649532321570", "12633257 1 16153427276601222083", "13402501 40 18410849950039257085", "13668630 136 8790886297906643561", "14856354 85 16660652877073667619", "15081414 286 18272096036806079408", "15183329 4 15985105201921133876", "15238133 3 17675929798190717620", "15348495 7 18187364384692203816", "15799311 1 15140967231592036560", "16110190 28 17894914061549417669", "17844677 252 18113906008503226196", "19377110 9 15068621587014005420", "20281389 69 18409164411345051097", "21033648 29 18339631343381175296", "21279426 13 18341334414030870310", "23198884 109 15985103016215316341", "23522609 53 15430902937193171175", "23559900 14 17845933039578013168", "2838139 119 18271800190668147877", "312425 54 16950558865879873435", "4073 2 17894916243265813658", "465052 167 12468627319265361224", "4938544 92 15430301504918138597", "504843 32 17631728391024618630", "5104073 3 17967808319447796099", "5364581 5 17896606274369080221", "7495541 125 14851600029474141534", "90127 26 18409730668381072715", "9658208 31 18186811296406206962", "9995097 60 18409731763671501902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50429, 10, -2 }, { 1865, 10, -2 }, { 232, 10, -2 }, { 145, 10, -2 }, { 175, 10, -2 }, { 35, 10, -2 }, { -5, 10, -2 }, { 977, 10, -2 }, { 128, 10, -2 }, { 4, 10, -1 }, { 8, 10, -2 }, { -83, 10, -2 }, { -25, 10, -2 }, { 332, 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 { 1097219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2743, 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, 53, 67, 16, 65, 81, 35, 115, 64, 15, 61, 84, 106, 85, 14, 49, 30, 113, 100, 90, 88, 104, 63, 77, 111, 50, 103, 96, 91, 93, 95, 72, 29, 116, 83, 4, 112, 36, 114, 109, 75, 48, 37, 86, 57, 68, 23, 12, 42, 99, 80, 55, 66, 73, 94, 97, 74, 21, 87, 22, 54, 52, 98, 26, 27, 108, 82, 47, 2, 20, 76, 39, 69, 58, 78, 70, 89, 92, 43, 117, 107, 32, 45, 34, 31, 13, 10, 44, 51, 59, 8, 46, 62, 71, 5, 110, 60, 79, 18, 7, 6, 25, 11, 3, 33, 101, 41, 102, 56, 24, 17, 28, 105, 9, 38, 19, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.36", "10 0.37", "11 0.41", "12 0.1", "13 0.48", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.81", "21 0.41", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.62", "6 -0.9", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 52, 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 cation", "1 3 cation", "1 6 donor", "3 4 5 13 cation", "3 5 6 21 cation", "6 12 14 15 16 17 19 rings", "6 18 20 22 23 25 26 rings", "6 2 3 7 8 9 10 rings", "6 4 5 13 18 20 21 rings" } } }, count { heavy-atom 26, 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 } }