41316082 -OEChem-04192417043D 61 65 0 1 0 0 0 0 0999 V2000 -3.8772 4.2525 -2.5194 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -1.8334 3.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -1.3276 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.3240 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -3.4371 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -2.3570 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -0.1960 1.4717 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0626 0.1077 0.1049 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8004 -1.2605 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.5695 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.3148 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -1.4611 3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.8064 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.2264 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -0.5943 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 1.4484 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -0.3375 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 1.6962 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.8107 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 0.7902 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 1.2347 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 2.2401 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -2.2124 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 2.8272 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 1.0131 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 2.2570 -2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 3.2623 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -2.5233 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 3.2708 -1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -3.3702 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 3.0481 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 2.1453 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -4.2138 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 -5.1479 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 0.6503 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -0.7919 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -0.9380 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -2.1749 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -1.4859 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 0.2202 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -2.2706 4.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.5597 4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.1087 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -1.1386 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.4525 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 2.2806 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 3.5758 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 0.3184 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 2.2641 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 4.0511 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 2.7215 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -3.2048 -3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -3.5454 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -4.2800 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 3.9311 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 2.3264 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -3.5433 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -4.7935 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -5.8058 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -4.5804 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -5.7623 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 47 1 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 7 1 M END > 41316082 > 1 > 1 5 2 4 3 > 40 1 -0.19 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.56 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.19 3 -0.28 30 0.18 31 -0.15 32 -0.15 33 0.28 35 0.45 4 -0.53 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 cation 1 7 donor 5 3 15 17 19 23 rings 6 11 15 16 17 18 20 rings 6 14 21 22 26 27 29 rings 6 18 20 24 25 31 32 rings 6 2 7 9 10 12 13 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02766EF200000001 > 96.3078 > 55.946 > 10165383 225 17911557407913942292 11227688 84 17194066413536547879 11421498 54 15292044574777643735 11443803 9 17762568024293750781 11513181 2 16771017529370131719 11578080 2 18045530567390960548 11582403 64 17972845160607958004 11720765 8 16753498628146607932 12156800 1 16976672331390559947 12788726 201 17684893137002074490 13009979 54 15575286518007456008 13140716 1 17408835132692354290 13583140 156 18041825325285877744 13911987 19 17910137723717650574 14468879 13 18337377292793831341 14713325 29 18122604305362697700 14747281 78 17981624679288795356 15219462 58 17244389179675808144 15324884 4 18263939768876544828 17974551 9 17750506287505964794 20600515 1 17606141690858376977 22182313 1 18338809935402367140 23419403 2 18195268653382587696 238 59 18057875866524686684 3380486 145 18120658195540574019 35225 105 17678708289780653151 376196 1 18046043996165854165 392239 28 16553990516725695714 4340502 62 17415588607497646627 469060 322 17832144192449257466 5080951 261 17842536716742289424 550186 7 18041002868760010320 57527295 17 17402612948755902477 9981440 41 18268968960768992800 > 658.1 7.24 5.9 3.21 7.5 2.61 -1.38 -4.76 -1.93 -4.22 3.73 -3.43 0.36 5.23 > 1453.59 > 356.6 > 2 5 10 $$$$