2044765 -OEChem-05211316453D 53 56 0 0 0 0 0 0 0999 V2000 -2.4939 -3.3287 -2.9244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 0.0006 3.4389 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 2.3345 -2.2761 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.0025 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.1648 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.3168 1.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 2.9499 1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 2.1986 2.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 -0.7077 1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.4791 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 2.4059 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.2536 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -0.6323 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 0.7698 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 2.8899 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -1.1864 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4692 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -0.0670 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -0.9580 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -0.7622 3.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -0.2787 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 3.8129 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -1.2963 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -1.9012 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 -0.5426 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 4.0655 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 0.7366 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -2.1650 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 3.3273 -3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 -1.4857 -2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -3.3805 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 -4.2121 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -0.8538 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 1.6393 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -2.3126 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 0.1583 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.0362 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -1.6015 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 4.2878 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.0080 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.4612 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 -0.0226 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 4.7534 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 0.2785 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 1.1740 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 1.5601 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 3.3233 -4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 -1.6810 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -3.5331 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -3.7203 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 -4.0595 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 -3.9134 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -5.2763 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 30 2 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 2044765 > 1 > 3 84 143 101 115 7 85 137 140 118 139 77 142 114 19 120 138 122 4 135 9 33 116 25 75 111 123 132 20 82 52 1 87 98 2 27 113 129 55 8 109 46 81 40 136 54 11 121 90 36 131 93 43 34 96 127 92 48 112 124 5 80 37 102 105 47 21 134 18 28 141 56 117 73 10 61 89 68 29 12 119 104 15 79 35 100 44 97 50 49 86 128 38 95 133 53 126 16 94 41 108 31 76 107 88 39 6 42 74 125 130 83 78 14 103 64 65 62 13 66 23 60 99 69 63 110 51 30 58 45 22 91 24 70 67 71 106 57 59 17 72 26 32 > 42 1 -0.18 10 -0.02 11 0.19 12 0.24 13 -0.15 14 -0.15 15 0.04 16 0.08 17 -0.15 18 -0.15 19 0.12 2 -0.29 20 0.29 21 -0.14 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.18 29 -0.11 3 -0.08 30 -0.15 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.57 6 0.33 7 -0.34 8 -0.34 9 -0.55 > 9 > 9 1 4 acceptor 1 5 acceptor 1 9 donor 3 6 7 11 cation 3 6 8 12 cation 5 3 15 22 26 29 rings 5 6 7 8 11 12 rings 6 10 13 14 16 17 18 rings 6 19 21 24 25 28 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 001F335D00000003 > 103.1927 > 48.25 > 10369192 42 16668556364354843549 12156800 1 17396098423659694554 12166972 35 18343580767863513063 12788726 201 17532651222605165578 13004483 165 18129659699299759794 13149001 5 17313675952354946969 14114207 22 17483401820712520199 15163728 17 15722505734735739412 19309040 13 17900281976633237461 21049683 118 9602774291393111396 21304303 282 16879901938482694044 238 59 17618498122499971129 3027735 51 18122908616369992994 46194498 28 17752491120652638219 484985 159 17556013589853828390 5080951 261 17906435642465773226 5081480 168 17749392606643630333 > 636.45 9.38 5.24 3.62 0.62 1.66 -1.01 -10.53 4.43 -6.21 4.67 1.95 0.63 -1.42 > 1344.567 > 361.6 > 2 5 10 $$$$