71268306 -OEChem-04262403123D 75 79 0 1 0 0 0 0 0999 V2000 0.8054 -7.0657 -0.1887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 0.7586 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 -0.5581 -1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 -1.9579 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1283 0.1142 0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 1.5738 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.4036 -0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 2.5664 0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.1168 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 3.5584 1.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 1.6680 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 2.8127 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 0.9348 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 2.3300 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.4601 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 2.1991 -1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 2.8828 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 1.5131 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -0.3296 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 2.1496 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 4.2499 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 2.7836 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 4.8841 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 0.3398 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -2.3439 0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9088 2.4701 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 1.3799 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 4.1509 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -0.7683 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -3.5302 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -2.5324 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 1.3024 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -0.8529 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7957 0.1834 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -4.5838 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -3.5703 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 -5.6771 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -4.6636 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -5.7170 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9181 -3.0411 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0174 0.6393 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5881 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 3.2745 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 0.0831 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 1.6372 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 3.2206 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 1.6955 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -0.3478 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.0477 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 2.9313 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 1.4658 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 1.0939 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 4.8384 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -0.8305 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 2.2146 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 5.9492 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -2.2344 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 4.6450 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.5891 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -2.6290 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0239 -3.4327 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 -1.6735 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5962 2.0927 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4489 3.8287 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 4.3090 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 -4.5654 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -2.7718 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -6.4911 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -4.6828 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -3.4243 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 -2.7263 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5053 -3.8421 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0419 0.5053 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9039 0.1024 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8353 1.7083 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 33 1 0 0 0 0 4 40 1 0 0 0 0 5 34 1 0 0 0 0 5 41 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 26 2 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 54 1 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 28 2 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 71268306 > 1.4 > 1 33 16 84 6 81 53 62 142 147 43 61 121 118 83 40 148 123 98 49 10 71 74 57 23 32 80 66 4 127 75 63 58 93 59 67 70 135 85 140 143 26 60 46 89 129 125 133 77 45 113 79 36 95 22 37 86 138 20 110 2 106 48 44 124 14 52 90 5 17 73 97 134 100 88 114 41 39 30 78 29 56 120 132 7 91 101 9 19 103 111 99 131 104 54 34 12 150 116 64 11 87 13 136 82 76 112 119 141 68 3 55 126 69 21 51 18 65 25 72 28 102 115 137 96 109 149 122 31 15 8 128 107 50 92 145 27 35 130 47 24 139 42 38 117 108 105 94 144 146 > 51 1 -0.18 10 -0.9 11 0.28 14 0.37 15 0.37 16 0.14 17 -0.14 18 0.72 19 0.78 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.31 25 0.44 26 0.41 28 -0.15 29 -0.15 3 -0.57 30 -0.14 32 -0.15 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.36 40 0.28 41 0.28 5 -0.36 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 58 0.15 59 0.15 6 -0.84 63 0.15 64 0.4 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 -0.62 9 -0.73 > 11.2 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 4 6 7 8 18 cation 6 17 20 21 22 23 28 rings 6 24 27 29 32 33 34 rings 6 30 35 36 37 38 39 rings 6 6 11 12 13 14 15 rings 6 7 8 18 24 26 27 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 043F77D200000001 > 160.0083 > 55.859 > 11135926 11 18336537331019905421 11621639 148 18337379454592099530 117089 54 17907585731022519151 11763715 3 17546468686763677006 12107183 9 17908714921243153561 1361 2 18408042905574880818 13692114 37 18265613359456406002 15001296 14 18335419054627973315 15347590 135 18127700528735602377 15400415 2 18266178516301006725 15467298 65 18413386528171356111 16993438 75 17757556626588136314 18365409 1 17904208375357343452 19319366 153 18342172319174552844 24180151 214 17987814036715968480 32027 91 18048874100541036933 3886686 26 17261597275347401259 4073 2 18264776643692312345 5104073 3 18341343205956377185 57816373 69 17836648517936637951 86090 222 17314248660500367746 9555976 147 17414999050627989121 > 797.25 20.23 9.51 1.22 41.8 16.25 -0.08 -8.49 3.06 -17.1 1.01 -0.87 -0.21 -1.45 > 1724.064 > 437.9 > 2 5 10 $$$$