PC-Compounds ::= { { id { id cid 51345576 }, 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, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 10, 14, 33, 8, 9, 10, 11, 12, 14, 18, 40, 19, 33, 53, 13, 14, 35, 11, 16, 12, 17, 15, 36, 37, 38, 19, 23, 20, 39, 22, 41, 21, 24, 27, 22, 42, 25, 30, 43, 29, 44, 28, 45, 26, 46, 28, 32, 31, 47, 48, 31, 49, 50, 51, 52, 54, 55, 56, 57, 34, 58, 59, 60 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 35, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 13018, 10, -4 }, { -17504, 10, -4 }, { 3854, 10, -4 }, { 7344, 10, -4 }, { 26447, 10, -4 }, { -19781, 10, -4 }, { 9467, 10, -4 }, { -2497, 10, -4 }, { 10233, 10, -4 }, { 14099, 10, -4 }, { 19886, 10, -4 }, { 23807, 10, -4 }, { 3766, 10, -4 }, { -14003, 10, -4 }, { 30638, 10, -4 }, { 3887, 10, -4 }, { 23085, 10, -4 }, { -30623, 10, -4 }, { 23433, 10, -4 }, { 7146, 10, -4 }, { -3532, 10, -3 }, { 16757, 10, -4 }, { 44574, 10, -4 }, { -3662, 10, -3 }, { -46013, 10, -4 }, { -52011, 10, -4 }, { 30164, 10, -4 }, { -47314, 10, -4 }, { 51307, 10, -4 }, { -2908, 10, -3 }, { 44102, 10, -4 }, { -63445, 10, -4 }, { 824, 10, -4 }, { -13627, 10, -4 }, { -7084, 10, -4 }, { 6429, 10, -4 }, { 1278, 10, -3 }, { -3285, 10, -4 }, { -3703, 10, -4 }, { -15773, 10, -4 }, { 30558, 10, -4 }, { 2167, 10, -4 }, { 19309, 10, -4 }, { 50327, 10, -4 }, { -33579, 10, -4 }, { -49701, 10, -4 }, { 25367, 10, -4 }, { -51888, 10, -4 }, { 62157, 10, -4 }, { -1852, 10, -3 }, { -29942, 10, -4 }, { -33953, 10, -4 }, { 5005, 10, -4 }, { 49358, 10, -4 }, { -70111, 10, -4 }, { -69483, 10, -4 }, { -59731, 10, -4 }, { -19876, 10, -4 }, { -14947, 10, -4 }, { -16658, 10, -4 } }, y { { -3646, 10, -4 }, { 3247, 10, -4 }, { -45717, 10, -4 }, { 16943, 10, -4 }, { 10847, 10, -4 }, { 10494, 10, -4 }, { -22913, 10, -4 }, { 20122, 10, -4 }, { 26457, 10, -4 }, { 4777, 10, -4 }, { 23192, 10, -4 }, { 2022, 10, -4 }, { 19716, 10, -4 }, { 10134, 10, -4 }, { -11099, 10, -4 }, { 38967, 10, -4 }, { 32429, 10, -4 }, { 2747, 10, -4 }, { -22985, 10, -4 }, { 48085, 10, -4 }, { 4279, 10, -4 }, { 44824, 10, -4 }, { -1141, 10, -3 }, { -6518, 10, -4 }, { -3455, 10, -4 }, { -1272, 10, -3 }, { -35183, 10, -4 }, { -14252, 10, -4 }, { -23608, 10, -4 }, { 1412, 10, -3 }, { -35495, 10, -4 }, { -20996, 10, -4 }, { -33859, 10, -4 }, { -29547, 10, -4 }, { 2993, 10, -3 }, { 9682, 10, -4 }, { 2593, 10, -3 }, { 23672, 10, -4 }, { 4236, 10, -3 }, { 17043, 10, -4 }, { 29955, 10, -4 }, { 5773, 10, -3 }, { 51893, 10, -4 }, { -2235, 10, -4 }, { -8367, 10, -4 }, { -2318, 10, -4 }, { -44819, 10, -4 }, { -21466, 10, -4 }, { -23852, 10, -4 }, { 11712, 10, -4 }, { 2429, 10, -3 }, { 14061, 10, -4 }, { -13794, 10, -4 }, { -44986, 10, -4 }, { -23731, 10, -4 }, { -15506, 10, -4 }, { -30163, 10, -4 }, { -37765, 10, -4 }, { -2099, 10, -3 }, { -2691, 10, -3 } }, z { { -19459, 10, -4 }, { -28845, 10, -4 }, { 5129, 10, -4 }, { -10095, 10, -4 }, { 9765, 10, -4 }, { -6639, 10, -4 }, { 3116, 10, -4 }, { -20379, 10, -4 }, { 67, 10, -4 }, { -10625, 10, -4 }, { 9656, 10, -4 }, { 668, 10, -4 }, { -34232, 10, -4 }, { -19303, 10, -4 }, { 1405, 10, -4 }, { 724, 10, -4 }, { 19709, 10, -4 }, { -1871, 10, -4 }, { 2574, 10, -4 }, { 10781, 10, -4 }, { 11174, 10, -4 }, { 20274, 10, -4 }, { 912, 10, -4 }, { -10402, 10, -4 }, { 15688, 10, -4 }, { 7159, 10, -4 }, { 3249, 10, -4 }, { -5887, 10, -4 }, { 1589, 10, -4 }, { 20529, 10, -4 }, { 2757, 10, -4 }, { 11974, 10, -4 }, { 43, 10, -2 }, { 4535, 10, -4 }, { -19399, 10, -4 }, { -37663, 10, -4 }, { -34633, 10, -4 }, { -41643, 10, -4 }, { -6197, 10, -4 }, { 7, 10, -4 }, { 27216, 10, -4 }, { 1119, 10, -3 }, { 28111, 10, -4 }, { -35, 10, -4 }, { -20599, 10, -4 }, { 25855, 10, -4 }, { 4152, 10, -4 }, { -12607, 10, -4 }, { 1196, 10, -4 }, { 22158, 10, -4 }, { 1656, 10, -3 }, { 30341, 10, -4 }, { 2793, 10, -4 }, { 3279, 10, -4 }, { 3725, 10, -4 }, { 19281, 10, -4 }, { 16661, 10, -4 }, { 8138, 10, -4 }, { 11206, 10, -4 }, { -5621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030F78A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1232245, 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 { 50777, 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 { "10794284 68 17773340975483947704", "12104220 1 18198621039426125562", "12107698 1 17560255724588067945", "12156800 1 16108165567196385199", "12633257 1 18050269651147502929", "12677640 9 18197220253196516897", "12786520 15 17912395072581667011", "12788726 201 18197509428764369118", "13103583 49 18058178228016931161", "13135754 10 17623586250038610942", "13402501 40 18187082810926372947", "13533116 47 18339084916783885979", "13583140 156 18343012320652691533", "150020 26 18042709340797191907", "15297060 5 17614582744308720444", "15324884 4 17824794902105223109", "19315092 285 18129945697599609211", "1979834 28 17971755721311175473", "20775530 9 18115308865192084067", "21133410 38 17838898492907031231", "21756936 100 16834874042054196952", "22907989 373 11389518194399066948", "23559900 14 18113615703759447165", "244849 19 18190716753191784757", "3737641 26 18051699845525011550", "392239 28 18268139856635642970", "4616759 239 17474358311852102594", "463206 1 18336558118435258483", "469060 322 15653856257149181161", "484985 159 17614844011363569818", "50150288 127 16980954646023804968", "5309563 4 18339078194622231379", "57527358 35 14905627948020908232", "57816373 69 18343871004911358151", "581034 39 17325778470521645852", "86090 222 17967534618483587467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 938, 10, -2 }, { 628, 10, -2 }, { 226, 10, -2 }, { 993, 10, -2 }, { 188, 10, -2 }, { 169, 10, -2 }, { -95, 10, -1 }, { -374, 10, -2 }, { -609, 10, -2 }, { -305, 10, -2 }, { 89, 10, -2 }, { 226, 10, -2 }, { 103, 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 { 1445217, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 40, 35, 87, 97, 32, 56, 34, 28, 79, 67, 13, 30, 17, 70, 53, 37, 23, 65, 58, 49, 61, 25, 4, 89, 93, 48, 15, 16, 46, 27, 75, 7, 86, 80, 92, 44, 19, 76, 81, 31, 22, 54, 38, 24, 18, 84, 36, 66, 72, 14, 11, 96, 3, 91, 74, 10, 62, 43, 69, 33, 29, 47, 8, 26, 71, 45, 21, 88, 90, 59, 64, 68, 94, 73, 83, 82, 42, 5, 2, 85, 55, 20, 78, 63, 51, 95, 52, 77, 60, 12, 50, 9, 57, 39, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "14 0.57", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 0.14", "33 0.57", "34 0.06", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "53 0.37", "54 0.15", "6 -0.55", "7 -0.55", "8 0.36", "9 0.12" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 15 19 23 27 29 31 rings", "6 18 21 24 25 26 28 rings", "6 4 5 9 10 11 12 rings", "6 9 11 16 17 20 22 rings" } } }, count { heavy-atom 34, 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 27 } } }