5756 -OEChem-05092416053D 45 48 0 1 0 0 0 0 0999 V2000 -4.7620 1.4607 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.4867 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -0.0248 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.7939 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7765 -0.5484 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3014 -0.6766 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4977 0.4622 0.5642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8347 0.5771 0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6367 1.9243 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -1.5894 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -0.8837 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1170 1.8542 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -2.0257 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 1.0389 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 0.3401 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.1443 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -0.9066 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 1.4367 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.0117 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 1.3163 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 0.0936 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -0.5962 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5829 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.3151 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 0.7134 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 1.8618 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 2.9029 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -1.8324 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -2.5176 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -0.9541 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 2.1393 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 2.6198 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -2.8580 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -2.1226 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 1.0572 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 0.2757 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 2.0061 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -2.3488 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.0040 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 1.1966 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 -1.4893 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 2.4073 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 -1.9680 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 2.1880 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 0.8391 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END > 5756 > 0.6 > 1 > 19 1 -0.68 11 0.28 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.08 3 -0.53 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > 1.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 5 4 5 8 10 11 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 12 rings 6 6 7 13 15 16 17 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 9 > 0000167C00000001 > 74.2287 > 45.769 > 10366900 7 14634867557166041548 10498660 4 18408881815471709348 10616163 171 18342176661191225455 10967382 1 18412824672906268922 11578080 2 17170384113825671127 12011746 2 18411129260758035031 12236239 1 17821728334590177112 12403259 226 18337386038032801164 12403259 415 18341045307013644088 12403814 3 17821444647541895957 12788726 201 17416121677548336001 128620 24 18259987071787480132 13140716 1 17906450279017531290 13214271 11 18412543211104506687 13224815 77 18410290298356338418 13288520 33 18412266155443434557 13402501 40 18410857689327146770 13583140 156 16879042266117902944 13862211 1 18412539946412890586 14787075 74 18336827605741377619 14790565 3 18412833503101073441 15196674 1 18411699885137473578 15536298 74 18272369771897742464 15788980 27 16487253266417825780 16945 1 18195518199487880947 16988056 13 14073547831380438037 17349148 13 18333166172371129568 17492 89 18337953364020528722 18186145 218 18410566284718305044 19591789 44 18268708492387311331 200 152 17989485220984917552 20645477 70 18130222662127533518 21267235 1 18340214071469070595 21279426 13 18340208462737583054 21709351 56 18335414686113003020 221357 26 18201720635143912556 221490 88 18340211774009947650 23402539 116 18341607131584984838 23402655 69 18271804588350415164 23557571 272 18411426123895724422 23559900 14 18343015602038853792 25 1 18411413986756034566 2748010 2 18268418204137423560 2871803 45 18411132528500133782 3004659 81 18334862676570321518 3323516 105 18413387656971489360 335352 9 18340768156636172148 34934 24 18338794516574957659 350125 39 18411703192821817992 3545911 37 18410856542512823877 4214541 1 18411136935110160201 474 4 18040442092027937668 474229 33 18410856581468437226 4990 188 18060707186697419350 5104073 3 18410573955113184723 542803 24 17675926499608374260 58051976 378 18342738477478801156 59755656 215 18410858746079369566 77779 3 18411700984580471082 9709674 26 18412832369340476974 > 414.56 10.29 2.14 0.86 4.28 0.22 0.22 -0.13 0.43 -0.47 -0.11 -0.48 -0.14 0.64 > 903.293 > 225.3 > 2 5 10 $$$$