PC-Compounds ::= { { id { id cid 44237405 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 11, 20, 15, 15, 15, 16, 16, 16, 13, 36, 17, 35, 23, 30, 14, 15, 16, 18, 19, 21, 22, 21, 31, 22, 32, 23, 25, 33, 34, 24, 26, 28, 27, 37, 27, 38, 39, 29, 40, 30, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -28901, 10, -4 }, { 46294, 10, -4 }, { 39846, 10, -4 }, { 56567, 10, -4 }, { 28181, 10, -4 }, { 26492, 10, -4 }, { 46114, 10, -4 }, { 41044, 10, -4 }, { -41789, 10, -4 }, { -24574, 10, -4 }, { -16857, 10, -4 }, { -38696, 10, -4 }, { 34589, 10, -4 }, { 21171, 10, -4 }, { 44404, 10, -4 }, { 33873, 10, -4 }, { -3923, 10, -4 }, { 13571, 10, -4 }, { 16221, 10, -4 }, { -28947, 10, -4 }, { 1025, 10, -4 }, { 3675, 10, -4 }, { -33889, 10, -4 }, { -3367, 10, -3 }, { -23887, 10, -4 }, { -28578, 10, -4 }, { -237, 10, -2 }, { -38646, 10, -4 }, { -43604, 10, -4 }, { -43404, 10, -4 }, { 17075, 10, -4 }, { 21826, 10, -4 }, { -4828, 10, -4 }, { 187, 10, -4 }, { -20153, 10, -4 }, { 3711, 10, -3 }, { -19985, 10, -4 }, { -28382, 10, -4 }, { -19762, 10, -4 }, { -38682, 10, -4 }, { -47487, 10, -4 }, { -47147, 10, -4 } }, y { { -21944, 10, -4 }, { -14715, 10, -4 }, { 4569, 10, -4 }, { 3543, 10, -4 }, { 22075, 10, -4 }, { 15875, 10, -4 }, { 19457, 10, -4 }, { -7315, 10, -4 }, { -24953, 10, -4 }, { -29549, 10, -4 }, { -22679, 10, -4 }, { 796, 10, -4 }, { -348, 10, -4 }, { -6166, 10, -4 }, { -1699, 10, -4 }, { 14383, 10, -4 }, { -17058, 10, -4 }, { -1203, 10, -4 }, { -16573, 10, -4 }, { -4914, 10, -4 }, { -6649, 10, -4 }, { -2202, 10, -3 }, { 4602, 10, -4 }, { 18134, 10, -4 }, { -1322, 10, -4 }, { 2175, 10, -3 }, { 12025, 10, -4 }, { 27716, 10, -4 }, { 23826, 10, -4 }, { 10356, 10, -4 }, { 6938, 10, -4 }, { -2078, 10, -3 }, { -2682, 10, -4 }, { -303, 10, -2 }, { -21241, 10, -4 }, { -4162, 10, -4 }, { -8697, 10, -4 }, { 32171, 10, -4 }, { 14862, 10, -4 }, { 3827, 10, -3 }, { 31101, 10, -4 }, { 6722, 10, -4 } }, z { { -3586, 10, -4 }, { 12486, 10, -4 }, { 20392, 10, -4 }, { 6531, 10, -4 }, { 2442, 10, -4 }, { -18368, 10, -4 }, { -971, 10, -3 }, { -13462, 10, -4 }, { 2467, 10, -4 }, { -15208, 10, -4 }, { 8685, 10, -4 }, { 1302, 10, -3 }, { -2516, 10, -4 }, { 397, 10, -4 }, { 9337, 10, -4 }, { -7116, 10, -4 }, { 5866, 10, -4 }, { 1099, 10, -3 }, { -7462, 10, -4 }, { -7848, 10, -4 }, { 13724, 10, -4 }, { -4727, 10, -4 }, { 1031, 10, -4 }, { -2944, 10, -4 }, { -20364, 10, -4 }, { -15532, 10, -4 }, { -24213, 10, -4 }, { 599, 10, -3 }, { 18349, 10, -4 }, { 21351, 10, -4 }, { 17252, 10, -4 }, { -15754, 10, -4 }, { 2198, 10, -3 }, { -10818, 10, -4 }, { 18321, 10, -4 }, { -21784, 10, -4 }, { -27312, 10, -4 }, { -18643, 10, -4 }, { -33925, 10, -4 }, { 3363, 10, -4 }, { 25378, 10, -4 }, { 30864, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02A3025D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 748546, 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 { 45726, 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 { "10165383 225 18122366587729128231", "11370993 144 14346623887710513035", "11582403 64 15506554728196323887", "11595378 159 17095532789680071267", "12173636 292 18131069308162392711", "12363563 72 8718244855004942979", "12422481 6 18122047716445940714", "12596602 18 13984677961545297812", "12633257 1 18261111850576171796", "128993 33 18264205816720975149", "12978246 48 18338241453267785889", "13224815 77 18410290336947688516", "13544653 18 8502356841828457615", "13583140 156 16805313358312672505", "14142880 1 18409446973718653399", "14251751 93 18409726261934466175", "14251764 38 18058719338236213128", "14713325 29 18271806860694699947", "14787075 74 8862074208902738698", "14950920 106 16878234090538033761", "15021287 119 17603574215485787674", "15119646 57 17203336653673166105", "151778 21 18197790894760754855", "15183329 4 18259702294841041462", "15484559 13 15115967476523503195", "17349148 13 18272645719531339266", "19930381 70 17263558211428298745", "21033650 10 18198930134883465606", "21623110 236 18042974366244188053", "21756936 100 17917427580256237633", "21864079 5 17967248697909327892", "23227448 37 18341902878943917105", "392239 28 16806186418248924073", "460360 51 16806432631401956378", "46194498 28 14907026405987579369", "469060 322 17822014229146407251", "5081480 168 17768824073682998414", "5895379 119 18412824711904288240", "6287921 2 18262539038444464237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55002, 10, -2 }, { 1087, 10, -2 }, { 309, 10, -2 }, { 203, 10, -2 }, { 85, 10, -1 }, { 57, 10, -2 }, { 28, 10, -2 }, { -486, 10, -2 }, { -271, 10, -2 }, { -277, 10, -2 }, { 34, 10, -2 }, { -113, 10, -2 }, { -68, 10, -2 }, { -113, 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 { 1202956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 14, 87, 77, 62, 82, 51, 57, 83, 81, 40, 61, 79, 84, 17, 60, 16, 46, 13, 80, 33, 54, 73, 75, 15, 19, 41, 63, 3, 52, 48, 25, 74, 53, 70, 2, 24, 85, 39, 66, 49, 7, 5, 45, 47, 58, 11, 44, 72, 20, 6, 86, 65, 71, 10, 76, 4, 69, 56, 55, 50, 68, 12, 29, 35, 37, 9, 42, 34, 27, 21, 28, 67, 59, 78, 23, 64, 38, 32, 8, 18, 31, 36, 30, 26, 43 } } } } }, 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 1.45", "10 -0.65", "11 -0.76", "12 -0.62", "13 0.42", "14 -0.14", "15 1.02", "16 1.02", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.31", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.16", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.42", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.68", "9 -0.65" } }, { 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 { "9", "1 10 acceptor", "1 11 donor", "1 12 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 12 23 24 28 29 30 rings", "6 14 17 18 19 21 22 rings", "6 20 23 24 25 26 27 rings" } } }, count { heavy-atom 30, 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 1 } } }