PC-Compounds ::= { { id { id cid 57390810 }, 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 }, element { cl, s, o, o, o, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 18, 23, 15, 25, 51, 25, 11, 13, 14, 9, 15, 41, 22, 23, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 44, 21, 45, 25, 24, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 52, 31, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 32, 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 }, conformers { { x { { 58997, 10, -4 }, { 20041, 10, -4 }, { 12206, 10, -4 }, { -49401, 10, -4 }, { -67431, 10, -4 }, { -29181, 10, -4 }, { -1653, 10, -4 }, { 43877, 10, -4 }, { -13874, 10, -4 }, { -15703, 10, -4 }, { -25947, 10, -4 }, { -19138, 10, -4 }, { -31187, 10, -4 }, { -35932, 10, -4 }, { 10507, 10, -4 }, { -30177, 10, -4 }, { -48411, 10, -4 }, { 22173, 10, -4 }, { -369, 10, -2 }, { -55134, 10, -4 }, { -49378, 10, -4 }, { 35447, 10, -4 }, { 36844, 10, -4 }, { 41312, 10, -4 }, { -56384, 10, -4 }, { 42217, 10, -4 }, { 33755, 10, -4 }, { 55866, 10, -4 }, { 38943, 10, -4 }, { 61056, 10, -4 }, { 52593, 10, -4 }, { -12992, 10, -4 }, { -6666, 10, -4 }, { -2383, 10, -3 }, { -23829, 10, -4 }, { -34683, 10, -4 }, { -21184, 10, -4 }, { -10479, 10, -4 }, { -3239, 10, -3 }, { -40256, 10, -4 }, { -1997, 10, -4 }, { -20392, 10, -4 }, { -53258, 10, -4 }, { -32041, 10, -4 }, { -64863, 10, -4 }, { 36737, 10, -4 }, { 52078, 10, -4 }, { 3987, 10, -3 }, { 23103, 10, -4 }, { 62655, 10, -4 }, { -54211, 10, -4 }, { 32248, 10, -4 }, { 71711, 10, -4 } }, y { { -51756, 10, -4 }, { 4847, 10, -4 }, { 41891, 10, -4 }, { -41065, 10, -4 }, { -36496, 10, -4 }, { 14694, 10, -4 }, { 24794, 10, -4 }, { 1243, 10, -3 }, { 32517, 10, -4 }, { 3956, 10, -3 }, { 2372, 10, -3 }, { 2963, 10, -3 }, { 20994, 10, -4 }, { 2823, 10, -4 }, { 30243, 10, -4 }, { -6416, 10, -4 }, { 229, 10, -4 }, { 21064, 10, -4 }, { -18248, 10, -4 }, { -11604, 10, -4 }, { -20844, 10, -4 }, { 23245, 10, -4 }, { 2183, 10, -4 }, { 3594, 10, -3 }, { -33184, 10, -4 }, { -10895, 10, -4 }, { -21978, 10, -4 }, { -12451, 10, -4 }, { -34614, 10, -4 }, { -25086, 10, -4 }, { -36167, 10, -4 }, { 40206, 10, -4 }, { 45125, 10, -4 }, { 46884, 10, -4 }, { 18208, 10, -4 }, { 30056, 10, -4 }, { 35033, 10, -4 }, { 23171, 10, -4 }, { 13435, 10, -4 }, { 27167, 10, -4 }, { 15166, 10, -4 }, { -4645, 10, -4 }, { 7271, 10, -4 }, { -25179, 10, -4 }, { -13426, 10, -4 }, { 39022, 10, -4 }, { 349, 10, -2 }, { 43902, 10, -4 }, { -21503, 10, -4 }, { -396, 10, -3 }, { -4936, 10, -3 }, { -43175, 10, -4 }, { -26149, 10, -4 } }, z { { -9561, 10, -4 }, { 249, 10, -4 }, { 9497, 10, -4 }, { 15209, 10, -4 }, { 2142, 10, -4 }, { -5762, 10, -4 }, { 2199, 10, -4 }, { 6774, 10, -4 }, { 1998, 10, -4 }, { -11456, 10, -4 }, { 5402, 10, -4 }, { -22526, 10, -4 }, { -1885, 10, -3 }, { -2706, 10, -4 }, { 5991, 10, -4 }, { 6016, 10, -4 }, { -8374, 10, -4 }, { 5405, 10, -4 }, { 9073, 10, -4 }, { -5319, 10, -4 }, { 3404, 10, -4 }, { 844, 10, -3 }, { 2491, 10, -4 }, { 13217, 10, -4 }, { 6578, 10, -4 }, { -43, 10, -3 }, { -843, 10, -4 }, { -2845, 10, -4 }, { -3667, 10, -4 }, { -5668, 10, -4 }, { -6079, 10, -4 }, { 9775, 10, -4 }, { -14203, 10, -4 }, { -10607, 10, -4 }, { 14645, 10, -4 }, { 7411, 10, -4 }, { -31838, 10, -4 }, { -24446, 10, -4 }, { -2671, 10, -3 }, { -18672, 10, -4 }, { -1034, 10, -4 }, { 10411, 10, -4 }, { -15078, 10, -4 }, { 15882, 10, -4 }, { -981, 10, -3 }, { 22671, 10, -4 }, { 14921, 10, -4 }, { 5846, 10, -4 }, { 1202, 10, -4 }, { -2612, 10, -4 }, { 17282, 10, -4 }, { -3899, 10, -4 }, { -7535, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BB6DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85165, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10049733 71 18337386167267864431", "10169797 241 18131636686511933166", "10838868 158 18195828275022120390", "10838868 229 18409456899647038163", "11197282 1 18411420592041481762", "11315621 136 18409167689175374124", "11374522 301 18118985790858035659", "11409948 41 17911782877229972191", "117089 54 18412831269823613582", "12107183 9 18057898952528343297", "12202916 173 17755002430652839194", "12623949 98 18270690881845118380", "12717326 150 18055060215722686903", "13383661 66 18264495159750881235", "1361 4 18338520742675556198", "1361 87 18337384924929104574", "13989917 61 17977107091390875803", "14556957 393 14418672771929285855", "14866123 147 18269278955103911393", "14910302 57 18260820458578536301", "14950920 106 17847066571008822761", "15351339 4 17827634756141317162", "15392192 29 17769381518036770244", "15510800 12 18337658793523982163", "15803439 3 17029354087222621245", "15911013 46 18411984645885946465", "17492 89 18412825776617879536", "17909252 39 18412829088491410672", "19246450 95 17409952236158802497", "19301676 85 17908418053098145535", "19311894 1 18123191208148171458", "20775530 9 18333728031260439221", "21133410 38 17264410328697917207", "21196832 93 18339086969926537950", "21307412 95 18335129874774800725", "21315759 227 18263347140984028796", "21792965 11 17827918425930439399", "21796203 349 17203607091216674648", "22393880 68 18115578228387451912", "229767 8 18340214007261449798", "23424784 1240 18338234972187685051", "23466295 7 18337677391033554405", "23559900 14 18268136579238433720", "23569914 2 13481417312385050430", "23572383 38 18262229045053673723", "25025965 108 16837094570521977542", "3886686 26 18339653252805852457", "395649 100 17907019479230705846", "3991529 202 18192737703404714739", "404807 14 18411144615329649291", "437795 96 18192712469316451746", "4394409 98 16601225068129390020", "4435113 14 18115873060801910067", "4461854 278 17472426924713119282", "4573279 150 17972072260728128131", "463206 1 17980764836005584824", "4756088 132 18411408497340834175", "484985 159 18124319298594330073", "484989 97 18412830167113672998", "49967989 163 17764603019212963686", "5309563 4 18412829096474962683", "6201320 221 17552062319343721367", "6376802 90 18118100495457016212", "6431902 208 18199459966470596822", "6703917 75 17981051022900140264", "9555976 147 17346057640379459251", "9980921 52 17773013462789942815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 1661, 10, -2 }, { 756, 10, -2 }, { 131, 10, -2 }, { 253, 10, -2 }, { 236, 10, -2 }, { 44, 10, -2 }, { 2443, 10, -2 }, { 102, 10, -2 }, { 142, 10, -2 }, { -57, 10, -2 }, { -87, 10, -2 }, { -72, 10, -2 }, { 576, 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 { 1303435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 36, 17, 24, 45, 42, 15, 29, 48, 34, 4, 49, 33, 26, 3, 9, 32, 20, 47, 40, 13, 50, 44, 14, 35, 12, 19, 23, 39, 43, 8, 7, 37, 27, 31, 38, 41, 28, 30, 5, 22, 2, 18, 11, 25, 16, 46, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "11 0.37", "13 0.37", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.09", "22 0.05", "23 0.33", "24 0.18", "25 0.63", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -0.57", "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 { 72, 10, -1 } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 25 anion", "5 2 8 18 22 23 rings", "6 14 16 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 2 } } }