49792449 -OEChem-04252409473D 42 44 0 1 0 0 0 0 0999 V2000 -2.3537 2.3883 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 0.4881 0.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 2.2271 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.1390 1.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6980 0.2167 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 1.3135 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.9018 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -1.1428 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 0.7371 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 -1.9823 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -0.1023 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 0.2663 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -1.4619 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 1.9761 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 1.0141 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -1.0967 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -3.4360 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 0.4542 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.9645 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 0.3987 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -1.7121 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -1.6222 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 0.7045 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.2801 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -1.5497 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 1.7943 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -2.1165 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 2.5857 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 2.0789 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 -1.7088 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -3.9869 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -3.6116 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -3.8447 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -0.3016 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 1.2888 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 0.8092 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 2.9297 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 0.9924 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 -2.7749 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 -1.1340 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 -2.6722 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -1.5763 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 49792449 > 0.6 > 1 20 33 39 41 14 9 37 34 46 43 23 3 45 47 10 36 26 38 13 18 32 30 35 7 31 28 44 8 49 29 12 11 48 22 42 19 4 40 2 5 15 27 16 25 24 6 21 17 > 32 1 -0.68 10 -0.14 11 -0.14 12 0.05 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.14 18 0.14 19 -0.14 2 0.03 20 -0.15 21 -0.15 22 0.14 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 37 0.4 38 0.15 39 0.15 4 0.6 5 -0.14 6 0.01 7 -0.2 8 -0.15 9 -0.15 > 3 > 7 1 1 acceptor 1 1 donor 1 2 donor 3 2 3 6 cation 5 2 3 6 7 14 rings 6 12 15 16 19 20 21 rings 6 5 8 9 10 11 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C5C100000001 > 49.3347 > 35.522 > 10 15 11024104356650512510 10165383 225 12613036059576319653 10447042 23 18411976966927071670 107951 10 17167858656746484195 10803635 8 18113611279510680191 10835480 77 18336818796753384948 11315181 36 18272933812757325160 11370993 144 11887416680233816453 11796584 16 18334006198938525194 12403259 118 12751242523266356243 12555020 224 18409160013921045351 12596602 18 13973962099693623446 12633257 1 15554169275935285155 12760667 363 18273215305251424091 12892183 10 11599738293658911725 13544653 18 18202284731510782152 13782708 43 17274553023232957790 14251740 79 18334857217049450123 14848178 5 18413670218886305014 15183329 4 18114734946129305725 15188451 53 15123214564405848277 15250474 111 18263360300975236602 15352361 1 18410295843201555834 15415430 10 18412549803620921008 15880784 105 16343411895149450643 17492 89 18120095236918713707 17857418 61 18337390448995654986 17870717 6 18334858320724182759 18222031 100 17203608207301627084 18927931 339 17918002671665466791 19141452 34 18265907868852212992 193927 3 18130801065663195606 200 152 18343019995041473601 20028762 73 18341328904232297766 20281389 69 8214140742538252750 20645477 56 11602542022133637905 21033650 10 16733256859412732292 221490 88 18118128201836212291 22393880 68 17967805089468774131 23198884 109 14851607661267055181 23379529 103 17900829558803393667 23466295 7 17824279295866741779 23559900 14 18340479079673362369 25122255 55 18130516257924141630 27216 239 9799422122346050723 2871803 45 18259984847527242218 3004659 81 18114176437103502886 339767 52 18412537713256646046 4280585 95 18187639207075588072 439807 62 18189056554953097099 44062 13 18261107521850848735 46194498 28 17314792017166048431 4921388 177 16660650712742271771 504579 68 18410868650774978148 5104073 3 17988932175748561496 5283173 99 17968649424199779708 559249 180 18342458102256415149 5924683 9 18201159853869622016 6431902 208 18341896315923224206 7495541 125 17489866042987856624 7808743 9 8358258124762037511 9996256 80 8430306939866174617 > 436.92 14.46 2.71 1.19 12.49 1.21 0.1 7.87 4.8 -1.68 -0.5 -1.7 -0.39 0.14 > 949.688 > 241.9 > 2 5 10 $$$$