17099257 -OEChem-04232414453D 53 54 0 0 0 0 0 0 0999 V2000 3.1955 -1.5846 0.0022 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.4738 1.7693 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 2.3409 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 -2.7550 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 1.7900 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 3.3112 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6012 -0.9754 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0080 -0.8282 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 0.6813 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -0.3377 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -1.1404 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 0.6752 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 0.9741 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -0.1634 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.6796 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 1.7029 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 2.2959 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -1.3786 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -0.4014 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -1.2732 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 0.6082 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -0.2207 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -1.6036 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 0.4154 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -0.7870 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 3.6250 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 -1.7964 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 3.8541 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -3.5187 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 1.8716 2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0818 -2.2284 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 2.6343 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 1.3737 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 1.9311 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 0.4735 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -1.8242 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -2.3978 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 1.2017 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 4.4267 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 3.6059 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -2.7534 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 4.8012 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 3.8731 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 3.0433 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5362 -3.3525 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6005 -3.2508 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -4.5770 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 2.8737 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.1399 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 1.7124 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 -2.3727 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7374 -3.0600 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1740 -2.2055 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 20 2 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 18 2 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 27 2 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 17099257 > 1.2 > 1 15 7 17 8 5 6 9 16 10 18 2 12 14 11 13 3 4 > 35 1 -0.08 10 -0.49 11 -0.49 12 -0.18 13 -0.09 14 0.1 15 -0.05 16 0.18 17 0.81 18 0.81 19 0.09 2 -0.38 20 0.5 21 0.08 22 0.54 23 -0.15 24 -0.15 25 0.08 26 0.28 27 -0.15 29 0.28 3 -0.43 30 0.28 31 0.28 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.43 41 0.15 5 -0.36 6 -0.57 7 -0.36 8 -0.57 9 -0.57 > 12 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 15 rings 6 19 21 23 24 25 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0104E9F900000001 > 114.4771 > 50.791 > 10366900 7 17095240307082106369 10411042 1 18338233748992443526 10595046 47 18343022194217657995 11828532 37 18041571341825434547 12107183 9 18126012563622945689 12107698 1 18343302587147232437 12166972 35 18343021111880794017 12236239 1 18343303665194566625 12645989 146 18410859841079752182 13533116 47 18341331214328142645 1361 2 18411981390221803046 14068700 675 18342741784841535312 14347332 77 18191301585934740286 14681490 219 18334573495593892242 15183329 4 18271815609516344430 15297060 5 17488467369597282129 15420108 30 17621894092721967129 1577012 14 18271815613769224217 18681886 176 18341604941289340219 20028762 73 18341332206444528094 20721686 56 18334580169651466656 21033648 29 17096069381777945845 21267235 1 18410577288398241135 221357 26 18333446543272180902 23522609 53 18121813597926835460 23559900 14 18267297811064365787 23569943 247 18191022300790757306 249057 3 18340766035218279247 3004659 81 18113336406230714006 3103668 31 17970625186365468964 335352 9 18333735732780645750 4073 2 18114747169327220522 513532 50 18058744614540529044 9981440 41 17186994835593144985 > 594.62 19.26 4.12 1.05 10.75 2.48 -0.47 -15.4 3.34 -4 -0.16 0.82 0.03 -1.69 > 1226.881 > 344.6 > 2 5 10 $$$$