PC-Compounds ::= { { id { id cid 7848598 }, 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 }, element { s, o, o, o, o, n, n, 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, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 26, 26, 27, 27, 28 }, aid2 { 15, 17, 14, 25, 12, 22, 25, 8, 9, 12, 13, 22, 45, 10, 11, 29, 19, 20, 30, 31, 32, 33, 34, 35, 14, 15, 21, 36, 37, 23, 17, 22, 38, 39, 40, 41, 21, 24, 25, 26, 42, 27, 43, 44, 24, 46, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -59658, 10, -4 }, { 4657, 10, -4 }, { 21838, 10, -4 }, { -7056, 10, -3 }, { -2024, 10, -4 }, { 41119, 10, -4 }, { -5165, 10, -3 }, { 50753, 10, -4 }, { 46011, 10, -4 }, { 60712, 10, -4 }, { 57864, 10, -4 }, { 27296, 10, -4 }, { -42332, 10, -4 }, { 18349, 10, -4 }, { -44511, 10, -4 }, { -74071, 10, -4 }, { -70237, 10, -4 }, { -18187, 10, -4 }, { 49561, 10, -4 }, { 46804, 10, -4 }, { -29008, 10, -4 }, { -65256, 10, -4 }, { -33372, 10, -4 }, { -20391, 10, -4 }, { -4724, 10, -4 }, { 54266, 10, -4 }, { 51509, 10, -4 }, { 55241, 10, -4 }, { 45209, 10, -4 }, { 66989, 10, -4 }, { 67453, 10, -4 }, { 55568, 10, -4 }, { 5067, 10, -3 }, { 64004, 10, -4 }, { 6456, 10, -3 }, { 2087, 10, -3 }, { 19532, 10, -4 }, { -84219, 10, -4 }, { -74462, 10, -4 }, { -792, 10, -2 }, { -65393, 10, -4 }, { 48727, 10, -4 }, { 43827, 10, -4 }, { -27056, 10, -4 }, { -4725, 10, -3 }, { -34672, 10, -4 }, { -12311, 10, -4 }, { 57146, 10, -4 }, { 52244, 10, -4 }, { 58893, 10, -4 } }, y { { -19986, 10, -4 }, { -4428, 10, -4 }, { -23187, 10, -4 }, { 23974, 10, -4 }, { 17188, 10, -4 }, { -9746, 10, -4 }, { 12665, 10, -4 }, { -20414, 10, -4 }, { 375, 10, -3 }, { -22042, 10, -4 }, { -1753, 10, -3 }, { -12203, 10, -4 }, { 2779, 10, -4 }, { -248, 10, -4 }, { -10569, 10, -4 }, { 215, 10, -3 }, { -10887, 10, -4 }, { -241, 10, -4 }, { 7557, 10, -4 }, { 11948, 10, -4 }, { 7621, 10, -4 }, { 13488, 10, -4 }, { -18348, 10, -4 }, { -13289, 10, -4 }, { 525, 10, -3 }, { 20554, 10, -4 }, { 24946, 10, -4 }, { 29249, 10, -4 }, { -29807, 10, -4 }, { -30859, 10, -4 }, { -13469, 10, -4 }, { -2346, 10, -3 }, { -15708, 10, -4 }, { -26122, 10, -4 }, { -8892, 10, -4 }, { 4036, 10, -4 }, { 7135, 10, -4 }, { 4706, 10, -4 }, { 1821, 10, -4 }, { -16983, 10, -4 }, { -9624, 10, -4 }, { 874, 10, -4 }, { 8691, 10, -4 }, { 17921, 10, -4 }, { 21405, 10, -4 }, { -28718, 10, -4 }, { -1977, 10, -3 }, { 23912, 10, -4 }, { 31723, 10, -4 }, { 39373, 10, -4 } }, z { { 4348, 10, -4 }, { 1698, 10, -4 }, { -2682, 10, -4 }, { -8649, 10, -4 }, { 5941, 10, -4 }, { -2431, 10, -4 }, { -3937, 10, -4 }, { -5537, 10, -4 }, { -493, 10, -4 }, { 5873, 10, -4 }, { -18701, 10, -4 }, { -1276, 10, -4 }, { 83, 10, -4 }, { 1447, 10, -4 }, { 3864, 10, -4 }, { -458, 10, -4 }, { -6982, 10, -4 }, { 4075, 10, -4 }, { 12169, 10, -4 }, { -11426, 10, -4 }, { 172, 10, -4 }, { -4742, 10, -4 }, { 7907, 10, -4 }, { 8024, 10, -4 }, { 4055, 10, -4 }, { 14039, 10, -4 }, { -9556, 10, -4 }, { 3176, 10, -4 }, { -6621, 10, -4 }, { 4162, 10, -4 }, { 6832, 10, -4 }, { 1544, 10, -3 }, { -26758, 10, -4 }, { -21628, 10, -4 }, { -18058, 10, -4 }, { 11198, 10, -4 }, { -654, 10, -3 }, { -3799, 10, -4 }, { 10493, 10, -4 }, { -8528, 10, -4 }, { -16722, 10, -4 }, { 20678, 10, -4 }, { -21341, 10, -4 }, { -2848, 10, -4 }, { -6769, 10, -4 }, { 11019, 10, -4 }, { 11299, 10, -4 }, { 23958, 10, -4 }, { -18012, 10, -4 }, { 4634, 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 "0077C29600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1153202, 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 { 40601, 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 { "10835480 77 18410852174768753025", "11007060 377 18187086157554456835", "11719270 70 18272084972717390070", "11761917 116 17486478585065404879", "11991303 11 17346876793057195359", "12516196 113 18202845474251836121", "12616971 3 17774994683578254950", "13533116 47 18343868809992307730", "14461889 52 18335700610781437970", "14840074 17 17060624425422969477", "15082195 135 18263094339367774908", "15183329 4 17022620879887911471", "17844677 252 18411427185063850328", "20157964 124 18412825794272476290", "20511986 3 18408877456201190679", "21279426 13 18410575067810445833", "21792934 111 18271235049869832432", "22149856 69 18271823340610523715", "23081809 10 16988853765080296395", "23522609 53 17630352868071979001", "23559900 14 18410572877234589896", "239999 70 18341899572125515582", "24771750 20 17830744518506181853", "29717793 49 18131072597827623766", "3004659 81 18333733490169394186", "34797466 226 18130235946556137028", "394071 54 15984532438379009472", "4073 2 17968662734239912170", "44317340 157 18344144795642085694", "504579 68 18131080328768776140", "5104073 3 18410582781677250826", "5283173 99 18261954055256391149", "9831232 110 18200318714895933774", "9962374 69 17988637485490283886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54664, 10, -2 }, { 2272, 10, -2 }, { 292, 10, -2 }, { 111, 10, -2 }, { 1811, 10, -2 }, { 45, 10, -2 }, { 13, 10, -2 }, { 317, 10, -2 }, { 353, 10, -2 }, { -326, 10, -2 }, { 19, 10, -2 }, { -141, 10, -2 }, { 2, 10, -2 }, { 201, 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 { 1150297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 307, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 89, 64, 153, 53, 103, 122, 117, 68, 167, 3, 131, 100, 161, 92, 24, 106, 128, 166, 135, 57, 70, 61, 173, 119, 47, 144, 71, 139, 39, 79, 44, 134, 145, 95, 164, 171, 46, 42, 124, 32, 113, 155, 169, 147, 123, 52, 149, 50, 141, 172, 17, 60, 27, 22, 45, 90, 120, 175, 150, 49, 129, 93, 84, 151, 38, 10, 126, 36, 48, 168, 33, 101, 156, 76, 158, 96, 6, 121, 118, 20, 143, 104, 82, 91, 110, 112, 111, 41, 138, 81, 107, 63, 59, 14, 11, 176, 163, 37, 16, 19, 23, 114, 115, 4, 80, 94, 109, 30, 157, 62, 31, 152, 25, 86, 83, 87, 75, 162, 137, 69, 132, 8, 154, 54, 174, 133, 15, 18, 85, 58, 125, 108, 66, 21, 142, 26, 29, 65, 35, 159, 51, 43, 77, 146, 13, 28, 130, 67, 102, 127, 2, 5, 55, 73, 105, 136, 88, 97, 40, 98, 34, 170, 72, 78, 165, 7, 74, 12, 9, 116, 148, 99, 56, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "12 0.57", "13 0.12", "14 0.34", "15 0.1", "16 0.06", "17 0.23", "18 0.09", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.63", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.48", "7 -0.55", "8 0.3", "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 { 78, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 8 10 11 hydrophobe", "6 13 15 18 21 23 24 rings", "6 9 19 20 26 27 28 rings", "7 1 7 13 15 16 17 22 rings" } } }, count { heavy-atom 28, 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 2 } } }