41165226 -OEChem-05142406563D 54 57 0 0 0 0 0 0 0999 V2000 0.3765 -0.1249 0.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 3.0472 1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7863 1.4529 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 -0.8366 -1.4879 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.7570 0.0715 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 0.7364 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -1.6202 0.7892 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 0.7514 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -0.4355 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 0.9477 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.9070 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 1.5697 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.4817 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 -0.1575 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 2.2355 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 2.2105 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -2.6632 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 0.0253 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 2.4184 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.1859 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 1.9800 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 1.3131 -2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -3.0577 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -3.3020 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -4.7302 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 1.9310 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 1.7252 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 1.7007 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -4.0911 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -4.3354 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -5.8352 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 0.6182 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5640 -0.1196 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -0.1837 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 1.5591 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 3.5350 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -1.1672 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 3.1061 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -0.8352 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 3.4210 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 2.3643 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 2.0024 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 1.4555 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -2.5677 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -3.0035 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 1.9130 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 1.5776 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -4.3909 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -4.8267 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -6.7966 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 -5.8693 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -5.6982 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -0.1487 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 1.2368 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 33 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 27 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 1 4 -1 M END > 41165226 > 1 > 1 15 20 5 17 12 7 13 4 19 9 8 21 11 16 10 18 14 6 3 2 > 47 1 -0.24 10 -0.14 11 0.62 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.17 33 0.91 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 6 -0.42 7 -0.63 8 0.44 9 0.65 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 33 anion 5 1 6 9 11 12 rings 6 10 14 15 18 19 22 rings 6 16 20 21 26 27 28 rings 6 17 23 24 25 29 30 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 027421AA00000001 > 94.7536 > 45.731 > 10010297 198 17550139989879406728 10316853 100 18341887515497792016 10815517 723 18052274069603905699 11386260 185 16971943576772889839 11421498 54 17774438265832527352 11991303 11 18260839240976605310 12788726 201 17974283533083077946 13150687 139 18261970587292018926 13257819 37 18335152989987925028 13692114 37 18271796943820883530 13911987 19 18335715931215170936 14068700 686 18261393283110014597 1454969 45 18333733528898050453 15131766 46 15142106468179701868 15264996 19 18190747637673778118 15484559 13 18341887447173967132 18365409 1 18264775539363264102 19319366 153 18340480063373542270 20775438 99 17986937717928505444 21344244 181 18131079216636133726 21344244 246 18197786492984214454 21781051 124 18334019389241819754 22956985 138 17830439593229243794 23516275 137 16629426725448777198 25222932 49 18200863012053450797 3103668 31 18049164663690034311 404807 78 18041571346504997811 437795 70 17985823963361046614 4461854 278 18265070187854510803 57359948 33 17678733437284183669 58260988 647 16128109853837109332 6691757 9 18272379638466348226 9658208 31 18342170129099785224 > 649.53 17.33 6.32 1.6 22.62 12.78 -0.28 -12.55 -9.33 -0.44 0.04 -1.3 -0.21 -0.96 > 1402.295 > 358.1 > 2 5 10 $$$$