PC-Compounds ::= { { id { id cid 70129583 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 9, 11, 38, 15, 19, 45, 17, 20, 6, 7, 9, 26, 8, 27, 28, 10, 29, 30, 12, 13, 31, 32, 33, 11, 34, 35, 36, 37, 14, 39, 40, 15, 41, 42, 16, 17, 18, 43, 44, 20, 46, 21, 22, 47, 23, 48, 24, 49, 25, 50, 25, 51, 52 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 13, below 31, 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 }, conformers { { x { { -21203, 10, -4 }, { 25602, 10, -4 }, { -19379, 10, -4 }, { 27771, 10, -4 }, { 27282, 10, -4 }, { 23766, 10, -4 }, { 42428, 10, -4 }, { 8771, 10, -4 }, { 22068, 10, -4 }, { 46011, 10, -4 }, { 4009, 10, -3 }, { 6485, 10, -4 }, { 356, 10, -4 }, { 10607, 10, -4 }, { -14683, 10, -4 }, { 1622, 10, -4 }, { 23449, 10, -4 }, { 5698, 10, -4 }, { -32741, 10, -4 }, { 18758, 10, -4 }, { -35769, 10, -4 }, { -42888, 10, -4 }, { -48944, 10, -4 }, { -56063, 10, -4 }, { -59091, 10, -4 }, { 22691, 10, -4 }, { 27209, 10, -4 }, { 29544, 10, -4 }, { 47682, 10, -4 }, { 45944, 10, -4 }, { 5631, 10, -4 }, { 11153, 10, -4 }, { 25905, 10, -4 }, { 56906, 10, -4 }, { 42265, 10, -4 }, { 44839, 10, -4 }, { 42238, 10, -4 }, { 22018, 10, -4 }, { -4136, 10, -4 }, { 11668, 10, -4 }, { 2172, 10, -4 }, { 3133, 10, -4 }, { -8557, 10, -4 }, { 30899, 10, -4 }, { -12633, 10, -4 }, { -1132, 10, -4 }, { 22429, 10, -4 }, { -27955, 10, -4 }, { -41363, 10, -4 }, { -51302, 10, -4 }, { -63975, 10, -4 }, { -69349, 10, -4 } }, y { { 5333, 10, -4 }, { 32004, 10, -4 }, { 9176, 10, -4 }, { -40662, 10, -4 }, { 17172, 10, -4 }, { 3336, 10, -4 }, { 19525, 10, -4 }, { -418, 10, -4 }, { 18888, 10, -4 }, { 32883, 10, -4 }, { 34022, 10, -4 }, { -14863, 10, -4 }, { 10048, 10, -4 }, { -25736, 10, -4 }, { 7973, 10, -4 }, { -30842, 10, -4 }, { -30938, 10, -4 }, { -40853, 10, -4 }, { 7857, 10, -4 }, { -45379, 10, -4 }, { 9409, 10, -4 }, { 5004, 10, -4 }, { 8107, 10, -4 }, { 3702, 10, -4 }, { 5253, 10, -4 }, { 24839, 10, -4 }, { 2616, 10, -4 }, { -4067, 10, -4 }, { 11463, 10, -4 }, { 19376, 10, -4 }, { -382, 10, -4 }, { 18285, 10, -4 }, { 10945, 10, -4 }, { 33951, 10, -4 }, { 41082, 10, -4 }, { 26775, 10, -4 }, { 4399, 10, -3 }, { 32756, 10, -4 }, { -16407, 10, -4 }, { -1632, 10, -3 }, { 20175, 10, -4 }, { 10035, 10, -4 }, { -27079, 10, -4 }, { -27433, 10, -4 }, { 1143, 10, -3 }, { -44976, 10, -4 }, { -53172, 10, -4 }, { 11631, 10, -4 }, { 3671, 10, -4 }, { 9314, 10, -4 }, { 1482, 10, -4 }, { 424, 10, -3 } }, z { { -25893, 10, -4 }, { 15467, 10, -4 }, { -2817, 10, -4 }, { 3587, 10, -4 }, { -434, 10, -3 }, { -977, 10, -3 }, { -4871, 10, -4 }, { -9147, 10, -4 }, { 10002, 10, -4 }, { 158, 10, -3 }, { 15605, 10, -4 }, { -14258, 10, -4 }, { -16772, 10, -4 }, { -4605, 10, -4 }, { -15822, 10, -4 }, { 4698, 10, -4 }, { -4752, 10, -4 }, { 13447, 10, -4 }, { 1635, 10, -4 }, { 12492, 10, -4 }, { 15163, 10, -4 }, { -7499, 10, -4 }, { 19556, 10, -4 }, { -3107, 10, -4 }, { 1042, 10, -3 }, { -10707, 10, -4 }, { -20173, 10, -4 }, { -4121, 10, -4 }, { 408, 10, -4 }, { -15253, 10, -4 }, { 1355, 10, -4 }, { 10254, 10, -4 }, { 16529, 10, -4 }, { 2057, 10, -4 }, { -4679, 10, -4 }, { 22332, 10, -4 }, { 19607, 10, -4 }, { 24983, 10, -4 }, { -16542, 10, -4 }, { -23829, 10, -4 }, { -13028, 10, -4 }, { -27385, 10, -4 }, { 5235, 10, -4 }, { -11827, 10, -4 }, { 4455, 10, -4 }, { 20785, 10, -4 }, { 19088, 10, -4 }, { 22386, 10, -4 }, { -18113, 10, -4 }, { 30088, 10, -4 }, { -1021, 10, -3 }, { 1384, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E17AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569279, 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 { 45671, 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 { "10074138 170 17830721411607457440", "10165383 225 18263096525574395332", "11070050 100 18341053003146477040", "12160290 23 17761760068331018670", "12549972 3 17753037307538776485", "12788726 201 17407093926563554118", "133893 2 18053348094815891846", "13533116 47 18337680707412445193", "13583140 156 18268709416443850213", "13955234 65 18410014295173380747", "14565420 104 18341614858126084097", "14955137 171 17984426239469499846", "15142526 21 18057602264244498857", "15338160 23 17546167862606558256", "15475509 84 17691138041094840537", "15775530 1 17463387448521244933", "17913733 40 18409440405906705237", "17974551 9 17540572057269923177", "19315092 285 18270678671970630963", "19734167 9 18119271664027819963", "21049683 118 17984960820962906024", "21641784 216 9294467086574033248", "21703447 108 18190735346036272785", "21796203 349 18050589347286555075", "22956985 138 17968933076909636002", "23558518 356 17910387621841027756", "23559900 14 17677339277877330117", "23845131 108 18337668745079680387", "244849 19 17751343003275398589", "283562 15 17836914964807351999", "3421961 26 18043260046009621119", "394222 165 17989491809670562323", "4058900 60 18339939180751630192", "4616759 239 16384766400472435682", "474 4 18130508647073560389", "57124632 79 18335698330016302401", "59755656 520 18266453390318970476", "6442390 28 18265055914981028302", "6786 2 18267866262581145850", "7288768 16 18056751268014416832", "81228 2 17687451778212199222", "9777508 108 18122068873190992482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1045, 10, -2 }, { 576, 10, -2 }, { 192, 10, -2 }, { 1375, 10, -2 }, { 737, 10, -2 }, { -17, 10, -2 }, { -978, 10, -2 }, { 367, 10, -2 }, { -1004, 10, -2 }, { 328, 10, -2 }, { 81, 10, -2 }, { -51, 10, -2 }, { 57, 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 { 1029653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 50, 10, 29, 35, 49, 68, 22, 12, 32, 4, 34, 26, 63, 61, 46, 14, 23, 20, 52, 62, 56, 39, 45, 19, 15, 55, 57, 64, 67, 17, 24, 3, 60, 51, 43, 8, 58, 28, 44, 65, 2, 33, 53, 9, 27, 66, 13, 48, 47, 31, 54, 18, 30, 6, 5, 7, 42, 21, 40, 16, 11, 41, 25, 38, 37, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "11 0.27", "12 0.14", "13 0.06", "14 -0.14", "15 0.57", "16 -0.15", "17 0.16", "18 -0.15", "19 0.12", "2 -0.9", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.55", "38 0.36", "4 -0.62", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "9 0.27" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "4 6 8 12 13 hydrophobe", "6 19 21 22 23 24 25 rings", "6 2 5 7 9 10 11 rings", "6 4 14 16 17 18 20 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }