44601677 -OEChem-04252401053D 94100 0 1 0 0 0 0 0999 V2000 -0.0214 7.7473 0.6218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.2638 -4.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -2.4768 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -3.2745 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.4314 -2.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.9468 0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -3.1358 0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -1.4526 -1.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 0.2692 -1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3091 -0.8317 -0.4187 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1360 -0.8275 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.6496 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -0.0171 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -1.0648 -2.4029 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4727 1.5508 -3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -0.0515 -3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 2.8388 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 2.8937 -2.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -2.2187 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -0.4355 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -1.0577 -2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 3.8886 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 3.3021 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -2.8711 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -4.5029 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.7231 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 5.2847 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -2.0689 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -3.2144 2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -4.8761 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 4.0465 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -4.6426 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 6.0404 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 5.4287 1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 0.2991 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -2.0109 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -2.1770 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 0.0333 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -2.2767 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1358 -1.2546 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -2.3066 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -0.9818 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1634 -0.0904 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 1.0829 2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -0.6091 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 1.7327 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 0.7200 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -0.5910 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -1.5973 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.1336 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -0.7594 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 0.8822 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -2.0514 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 1.5039 -4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 1.4569 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 3.7033 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 3.1046 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.2818 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -1.3160 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 0.3590 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -1.3188 -3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.0465 -2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.8555 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -3.5167 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -5.1701 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -4.6188 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 5.7621 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -2.5151 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.0934 3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -5.9252 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -4.2697 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 3.5712 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -5.3520 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -4.8344 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 6.0217 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 1.3074 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -2.8136 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.4444 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 -1.6651 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 -3.1789 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 0.8293 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -3.2792 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1940 -1.4614 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.8771 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -2.8985 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 0.3124 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 -0.6745 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 1.8223 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 0.7271 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.2865 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 2.5716 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 2.1468 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 1.1337 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 0.5597 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 28 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 8 78 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 53 1 0 0 0 0 15 18 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 26 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 33 2 0 0 0 0 27 67 1 0 0 0 0 29 32 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 2 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 34 75 1 0 0 0 0 35 38 1 0 0 0 0 35 76 1 0 0 0 0 36 39 2 0 0 0 0 36 77 1 0 0 0 0 37 41 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 40 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 43 1 0 0 0 0 42 45 2 0 0 0 0 43 44 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 46 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 45 47 1 0 0 0 0 45 90 1 0 0 0 0 46 47 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END > 44601677 > 1.4 > 1 43 3 33 38 47 46 9 44 24 19 35 48 39 31 15 12 37 30 7 28 16 32 50 26 41 4 40 45 27 25 18 17 2 11 8 13 22 20 10 49 6 36 14 34 21 29 5 42 23 > 50 1 -0.18 10 0.06 12 -0.33 14 0.06 15 0.3 16 0.57 17 -0.18 18 0.18 19 0.57 2 -0.57 20 0.14 21 0.06 23 -0.15 24 0.3 25 0.3 26 -0.14 27 -0.15 28 0.57 3 -0.57 31 -0.15 33 0.18 34 -0.15 35 -0.15 36 -0.15 37 0.3 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.14 42 -0.28 43 0.14 45 -0.29 47 0.14 5 -0.66 58 0.27 6 0.03 67 0.15 7 -0.66 72 0.15 75 0.15 76 0.15 77 0.15 78 0.37 8 -0.73 81 0.15 82 0.15 83 0.15 9 0.48 90 0.15 > 14 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 8 donor 5 6 12 17 22 23 rings 6 22 23 27 31 33 34 rings 6 26 35 36 38 39 40 rings 6 42 43 44 45 46 47 rings 6 5 9 10 11 14 16 rings 6 5 9 12 15 17 18 rings 6 7 24 25 29 30 32 rings > 47 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8914D00000001 > 102.8814 > 66.221 > 10439779 11 18194131930627839411 12058002 1 17843713116505112899 12422481 6 17703784803935463265 12788726 201 18191896485780605550 13636023 51 17418095369391945215 14068700 675 18188785962800405678 14705955 166 18339358544797564882 15131766 46 16414615160548108546 15200665 1 17903661595523592625 15219462 58 17908408174166540086 17974551 9 17766266953545359409 24180151 46 18115027386089146787 283562 15 18118705226603567847 3380486 77 17461196268239881399 3493558 16 17060344041315315155 469060 322 17896049736484885541 9896288 288 17977954483768343054 > 931.58 11.42 8.82 3.78 1.41 15.5 2.44 -9.4 -7.95 1.33 -4.9 -2.76 -0.49 3.14 > 2007.343 > 509.6 > 2 5 10 $$$$