54647166 -OEChem-04172420053D 68 72 0 1 0 0 0 0 0999 V2000 -0.2399 3.1047 -2.8809 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -2.0636 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 1.3351 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -2.5546 3.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -4.5504 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 3.8329 -4.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 1.6802 -2.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.0085 0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.9413 -1.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -3.1864 -2.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 0.4939 0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7563 0.1344 1.6326 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8511 -0.6926 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -0.9843 1.8644 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7271 -1.6489 -0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9748 1.5916 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 2.0536 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.8968 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -1.5431 3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 2.2048 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 3.1300 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 3.2874 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -3.6486 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 3.7480 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -3.7272 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 3.3758 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -3.0054 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.6360 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -3.7038 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -0.9650 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -3.0328 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.6634 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 0.2078 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 0.3481 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 1.2928 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 1.5732 2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 2.5180 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 2.6580 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 0.9566 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -0.1639 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -0.3582 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 -1.2435 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.6100 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.1474 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -3.5933 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -2.6373 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.0002 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.7644 4.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 1.8664 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 3.4810 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 4.5933 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -2.8971 4.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 4.9443 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -2.4158 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -4.7969 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -3.6304 -3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 2.9441 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 2.8775 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 4.4495 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -1.0811 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -4.7706 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 0.0974 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -3.5818 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.4859 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 1.1893 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.6816 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 3.3629 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 3.6118 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 52 1 0 0 0 0 5 23 2 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 22 1 0 0 0 0 9 53 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 54 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 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 54647166 > 1.2 > 1 117 89 17 134 90 19 113 85 45 131 66 144 94 137 118 25 104 91 126 139 80 47 13 59 133 16 92 142 55 129 143 135 123 3 110 127 38 57 93 88 98 43 33 44 39 145 87 4 42 102 106 105 136 82 21 61 77 140 32 138 111 69 73 130 112 95 53 121 132 119 101 46 108 34 49 107 7 36 125 99 100 18 68 103 128 54 37 2 65 84 70 79 48 74 35 58 50 78 31 9 11 120 76 10 86 28 24 30 122 40 109 116 114 56 12 72 96 115 26 97 83 67 62 6 81 71 29 141 20 75 22 64 15 124 51 23 63 60 5 14 52 41 27 8 > 52 1 1.33 10 -0.73 11 0.14 12 0.28 14 0.28 15 0.28 16 -0.14 17 0.08 18 0.06 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 0.2 23 0.57 24 -0.15 25 0.44 26 0.11 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.68 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.42 54 0.37 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.65 8 -0.17 9 -0.76 > 11 > 15 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 11 12 16 17 rings 6 16 17 20 21 22 24 rings 6 2 11 12 13 14 15 rings 6 27 28 29 30 31 32 rings 6 33 34 35 36 37 38 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0341D97E00000001 > 112.2954 > 76.449 > 11513181 2 17632866316987323087 12156800 1 14035096857436901126 12786520 15 18188782625689795313 13617811 41 17772734204084576571 13965767 371 18341036472165397218 15001296 14 18126848437430959667 150020 26 17908741399731799065 16067690 210 16904700727130437453 17921350 177 17901657172967278050 19319366 153 17398092237493865851 20764821 26 17764576630083797878 21133410 90 16836230710858633133 21792965 11 17405697564536077485 25265897 201 16197925457739951317 3493558 16 18059300838596211083 46939830 39 17767160564319801542 50150288 127 15518181431693201109 550186 83 18044667399106907042 86090 222 17254258035005826053 > 734.82 8.64 6.88 3.75 6.31 1.7 -0.64 -0.85 5.8 0.34 -4.02 -0.51 -2.16 -2.3 > 1578.852 > 407.3 > 2 5 10 $$$$