PC-Compounds ::= { { id { id cid 69927418 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 15, 12, 11, 12, 32, 24, 27, 6, 8, 29, 7, 12, 9, 10, 13, 30, 31, 11, 14, 16, 18, 17, 15, 33, 20, 34, 35, 19, 36, 21, 37, 22, 38, 23, 24, 21, 39, 40, 23, 41, 42, 25, 26, 43, 28, 44, 28, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 29, 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 }, conformers { { x { { 11392, 10, -4 }, { 37931, 10, -4 }, { 37495, 10, -4 }, { -46065, 10, -4 }, { 13232, 10, -4 }, { 18386, 10, -4 }, { 11906, 10, -4 }, { 22506, 10, -4 }, { 18428, 10, -4 }, { -1327, 10, -4 }, { 31086, 10, -4 }, { 32042, 10, -4 }, { 2239, 10, -3 }, { 12302, 10, -4 }, { 17096, 10, -4 }, { -12756, 10, -4 }, { 37534, 10, -4 }, { -2496, 10, -4 }, { -25353, 10, -4 }, { 18698, 10, -4 }, { 31304, 10, -4 }, { -15093, 10, -4 }, { -26522, 10, -4 }, { -37212, 10, -4 }, { -3901, 10, -3 }, { -50645, 10, -4 }, { -57256, 10, -4 }, { -59992, 10, -4 }, { 329, 10, -3 }, { 185, 10, -2 }, { 32786, 10, -4 }, { 46692, 10, -4 }, { 26565, 10, -4 }, { 2464, 10, -4 }, { 16491, 10, -4 }, { -11795, 10, -4 }, { 4738, 10, -3 }, { 6315, 10, -4 }, { 13807, 10, -4 }, { 36262, 10, -4 }, { -16001, 10, -4 }, { -36252, 10, -4 }, { -31714, 10, -4 }, { -5243, 10, -3 }, { -64225, 10, -4 }, { -69132, 10, -4 } }, y { { 30209, 10, -4 }, { 1771, 10, -3 }, { -5099, 10, -4 }, { -10984, 10, -4 }, { 21231, 10, -4 }, { 7489, 10, -4 }, { -4052, 10, -4 }, { 29855, 10, -4 }, { -17043, 10, -4 }, { -3058, 10, -4 }, { -17183, 10, -4 }, { 7237, 10, -4 }, { 43756, 10, -4 }, { -29371, 10, -4 }, { 45036, 10, -4 }, { -2498, 10, -4 }, { -29204, 10, -4 }, { -2668, 10, -4 }, { -155, 10, -3 }, { -41411, 10, -4 }, { -41328, 10, -4 }, { -1716, 10, -4 }, { -116, 10, -3 }, { -968, 10, -4 }, { 9253, 10, -4 }, { 9187, 10, -4 }, { -10716, 10, -4 }, { -954, 10, -4 }, { 21401, 10, -4 }, { 30067, 10, -4 }, { 26251, 10, -4 }, { -5485, 10, -4 }, { 52111, 10, -4 }, { -29887, 10, -4 }, { 54398, 10, -4 }, { -2863, 10, -4 }, { -29214, 10, -4 }, { -309, 10, -3 }, { -50855, 10, -4 }, { -50688, 10, -4 }, { -1401, 10, -4 }, { -383, 10, -4 }, { 17178, 10, -4 }, { 17027, 10, -4 }, { -18842, 10, -4 }, { -1204, 10, -4 } }, z { { 13206, 10, -4 }, { 8953, 10, -4 }, { 8918, 10, -4 }, { -937, 10, -4 }, { -2636, 10, -4 }, { -118, 10, -4 }, { -3057, 10, -4 }, { -11344, 10, -4 }, { 96, 10, -4 }, { -9261, 10, -4 }, { 6015, 10, -4 }, { 6273, 10, -4 }, { -5785, 10, -4 }, { -2678, 10, -4 }, { 6405, 10, -4 }, { -1283, 10, -4 }, { 9123, 10, -4 }, { -23156, 10, -4 }, { -7198, 10, -4 }, { 406, 10, -4 }, { 6303, 10, -4 }, { -29072, 10, -4 }, { -21093, 10, -4 }, { 107, 10, -3 }, { 10251, 10, -4 }, { 17864, 10, -4 }, { 6645, 10, -4 }, { 16089, 10, -4 }, { -7195, 10, -4 }, { -21563, 10, -4 }, { -12341, 10, -4 }, { 13222, 10, -4 }, { -11253, 10, -4 }, { -7275, 10, -4 }, { 11781, 10, -4 }, { 9557, 10, -4 }, { 13727, 10, -4 }, { -29514, 10, -4 }, { -1809, 10, -4 }, { 8694, 10, -4 }, { -3989, 10, -3 }, { -25888, 10, -4 }, { 11578, 10, -4 }, { 25161, 10, -4 }, { 4876, 10, -4 }, { 21911, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B01FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92083, 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 { 40624, 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 17970640807593729156", "10190108 129 18339936905125085232", "1100329 8 18195240251528886824", "11421498 54 18121522171436631606", "11505856 67 16823073009965575965", "11578080 2 18113615682390612749", "12107183 9 18052267198330945865", "12293681 4 17688020916981638525", "12422481 6 17342941438919288651", "12553582 1 18196640814336229070", "12633257 1 18187357791853789281", "13140716 1 18122334950678220416", "13533116 47 18334584559983697475", "13583140 156 18410849946202544021", "13965767 371 17345738699632345746", "14363568 33 18335415773309512316", "14790565 3 18337954614494204644", "14955137 171 18410294727063803882", "15142526 21 17909272730009756673", "151778 21 18191023602154687060", "15328829 1 17631146732783862759", "15842332 3 17916290801118230231", "15950262 2 15767785771551837792", "17868525 174 18338801092207428553", "18785283 64 18261955249230581384", "19319366 153 18127130998929446649", "20739085 24 18342459188640567434", "21344244 78 18272364227153109913", "21756936 100 17696196185345486652", "23558518 356 17622436573171835452", "23559900 14 18408884036386416123", "23845131 108 17975972386531193379", "3178227 256 18335145349162211584", "3380486 145 17980442769118607294", "350125 39 17614264985969895684", "38570 142 17981344578854619412", "394222 165 18059308672231112291", "474 4 18268989959016719553", "474144 1 18130520690388530465", "484985 159 16961540538879140443", "563151 40 17392489092728170156", "57527573 199 17127878386303650936", "59755656 520 17905892831213414324", "621550 5 17750239097199629231", "6442390 28 17831588938850182517", "6703917 75 17614305667352283668", "7097593 13 18341611490992939295", "7288768 16 17622724640829146621", "86090 222 17458642081475546939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56424, 10, -2 }, { 978, 10, -2 }, { 53, 10, -1 }, { 187, 10, -2 }, { 1683, 10, -2 }, { 194, 10, -2 }, { 12, 10, -1 }, { -305, 10, -2 }, { -58, 10, -1 }, { -916, 10, -2 }, { -111, 10, -2 }, { 161, 10, -2 }, { 26, 10, -2 }, { -105, 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 { 1255903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 14, 12, 17, 9, 10, 16, 15, 13, 8, 19, 11, 18, 3, 6, 2, 5, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.33", "10 0.03", "11 0.12", "12 0.62", "13 -0.29", "14 -0.15", "15 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.31", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.55", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.37", "6 -0.12", "7 -0.06", "8 0.14", "9 0.03" } }, { 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 { 36, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 5 8 13 15 rings", "6 10 16 18 19 22 23 rings", "6 3 6 7 9 11 12 rings", "6 4 24 25 26 27 28 rings", "6 9 11 14 17 20 21 rings" } } }, count { heavy-atom 28, 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 } } }