PC-Compounds ::= { { id { id cid 47491 }, 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 }, element { cl, s, o, o, o, o, n, n, n, n, n, 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, 2, 2, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 3, 4, 7, 12, 17, 21, 23, 17, 24, 17, 19, 29, 19, 20, 19, 21, 20, 21, 13, 14, 15, 16, 25, 18, 26, 18, 27, 28, 22, 30, 31, 32, 33, 34, 35 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -36513, 10, -4 }, { -25871, 10, -4 }, { -33853, 10, -4 }, { -23259, 10, -4 }, { 868, 10, -4 }, { 43254, 10, -4 }, { -10954, 10, -4 }, { 11452, 10, -4 }, { 3309, 10, -3 }, { 27144, 10, -4 }, { 49453, 10, -4 }, { -33213, 10, -4 }, { -3777, 10, -3 }, { -34437, 10, -4 }, { -43553, 10, -4 }, { -40216, 10, -4 }, { 825, 10, -4 }, { -44775, 10, -4 }, { 24608, 10, -4 }, { 45371, 10, -4 }, { 39811, 10, -4 }, { 55504, 10, -4 }, { 33034, 10, -4 }, { -10254, 10, -4 }, { -30978, 10, -4 }, { -47161, 10, -4 }, { -4116, 10, -3 }, { -49274, 10, -4 }, { 9802, 10, -4 }, { 551, 10, -2 }, { 53597, 10, -4 }, { 65593, 10, -4 }, { 24685, 10, -4 }, { 29559, 10, -4 }, { 37267, 10, -4 } }, y { { -23749, 10, -4 }, { -5975, 10, -4 }, { -17428, 10, -4 }, { 4777, 10, -4 }, { 8439, 10, -4 }, { 22767, 10, -4 }, { -11554, 10, -4 }, { -11104, 10, -4 }, { -16153, 10, -4 }, { 6199, 10, -4 }, { 1369, 10, -4 }, { 1202, 10, -4 }, { -6525, 10, -4 }, { 15091, 10, -4 }, { -365, 10, -4 }, { 21255, 10, -4 }, { -3548, 10, -4 }, { 13526, 10, -4 }, { -6785, 10, -4 }, { -11336, 10, -4 }, { 9569, 10, -4 }, { -21087, 10, -4 }, { 31416, 10, -4 }, { -21605, 10, -4 }, { 21439, 10, -4 }, { -6236, 10, -4 }, { 32069, 10, -4 }, { 18325, 10, -4 }, { -21002, 10, -4 }, { -21608, 10, -4 }, { -31069, 10, -4 }, { -1808, 10, -3 }, { 319, 10, -2 }, { 28342, 10, -4 }, { 41466, 10, -4 } }, z { { 9345, 10, -4 }, { -15506, 10, -4 }, { -19605, 10, -4 }, { -24946, 10, -4 }, { -999, 10, -3 }, { -801, 10, -4 }, { -92, 10, -2 }, { -2828, 10, -4 }, { 4437, 10, -4 }, { -195, 10, -3 }, { 545, 10, -3 }, { -1306, 10, -4 }, { 9375, 10, -4 }, { -888, 10, -4 }, { 20473, 10, -4 }, { 10213, 10, -4 }, { -7475, 10, -4 }, { 20893, 10, -4 }, { 44, 10, -4 }, { 6944, 10, -4 }, { 969, 10, -4 }, { 11894, 10, -4 }, { -5542, 10, -4 }, { -7164, 10, -4 }, { -8989, 10, -4 }, { 28881, 10, -4 }, { 10547, 10, -4 }, { 29535, 10, -4 }, { -1222, 10, -4 }, { 22814, 10, -4 }, { 7831, 10, -4 }, { 8897, 10, -4 }, { 1531, 10, -4 }, { -15464, 10, -4 }, { -6431, 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 "0000B98300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 425398, 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 { 46659, 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 { "105312 117 15769777923064358741", "11045977 3 17894632526141847376", "11370993 144 18187087204650822195", "11405975 8 18408886217892231362", "11545043 162 16515677806748919318", "11552529 35 18193559097512032867", "12107183 9 18193841435786998850", "12403259 118 18201440246772783545", "12596602 18 18333736849023555499", "12616971 3 18342458132057325362", "12633257 1 18335991886957705891", "12788726 201 17629468955001764919", "13583140 156 17968933085366987039", "14251758 9 17489029241303070942", "14739800 52 17487317473703304248", "14950920 106 18260838080987023009", "15003188 33 9943540565537761971", "15021287 119 18411412878844324370", "16989378 47 12325065121177610832", "17844677 252 18335140882148147636", "19078846 21 17775559862619728568", "19377110 9 18199742712409519242", "20739085 24 18261402130816289412", "20775530 9 12326251644189269857", "21065198 48 18410859892634729115", "21864079 5 18201725084387308956", "23559900 14 16371275646148971526", "268830 7 18410290328589992552", "27216 239 17988934349344631091", "341906 21 16702300161314483632", "3459 110 18187368765632568497", "351380 3 12973900199212018921", "38570 142 18120961613906919420", "5104073 3 18411130347189608506", "5924683 9 18410014368831786283", "602551 16 15574719097093098072", "633830 44 18273219694449648662", "7495541 125 17894631436011470802", "9981440 41 17489308517473069823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43067, 10, -2 }, { 1294, 10, -2 }, { 267, 10, -2 }, { 183, 10, -2 }, { 942, 10, -2 }, { 104, 10, -2 }, { -36, 10, -2 }, { -17, 10, -2 }, { 611, 10, -2 }, { 151, 10, -2 }, { 31, 10, -2 }, { -281, 10, -2 }, { -18, 10, -2 }, { -192, 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 { 88715, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2472, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 179, 135, 124, 193, 7, 70, 76, 59, 172, 99, 186, 176, 173, 67, 41, 147, 83, 182, 46, 167, 189, 151, 181, 132, 153, 38, 170, 161, 63, 150, 25, 138, 72, 168, 188, 159, 142, 190, 20, 106, 74, 115, 82, 174, 117, 3, 143, 160, 137, 5, 145, 149, 15, 45, 156, 91, 140, 162, 136, 34, 48, 177, 33, 130, 71, 184, 89, 97, 114, 113, 98, 56, 50, 119, 16, 87, 80, 155, 111, 78, 112, 49, 92, 133, 121, 26, 105, 165, 81, 42, 68, 29, 120, 23, 79, 10, 27, 4, 37, 65, 100, 139, 55, 66, 36, 22, 60, 116, 86, 11, 178, 109, 52, 129, 85, 17, 183, 57, 64, 191, 154, 21, 54, 122, 158, 39, 24, 127, 118, 131, 180, 47, 144, 14, 107, 148, 102, 19, 61, 96, 175, 58, 40, 157, 9, 30, 12, 93, 166, 134, 192, 44, 101, 163, 69, 35, 141, 62, 95, 108, 51, 123, 43, 94, 187, 77, 146, 110, 125, 2, 6, 169, 104, 13, 88, 32, 164, 185, 90, 73, 31, 152, 126, 53, 84, 18, 128, 8, 103, 75, 171, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.62", "11 -0.62", "12 -0.01", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.87", "18 -0.15", "19 0.74", "2 1.45", "20 0.48", "21 0.7", "22 0.14", "23 0.28", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.36", "7 -0.79", "8 -0.55", "9 -0.62" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "3 10 11 21 cation", "3 9 11 20 cation", "6 12 13 14 15 16 18 rings", "6 9 10 11 19 20 21 rings" } } }, count { heavy-atom 23, 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 9 } } }