68297563 -OEChem-04262402283D 80 85 0 1 0 0 0 0 0999 V2000 7.2983 0.3364 -0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 1.1591 1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 4.2519 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 6.4624 -1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -4.1914 -2.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -5.3720 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 -6.1288 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 3.4566 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.9369 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.2546 1.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -1.5399 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 1.5628 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0068 0.4015 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 2.8660 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -0.6780 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -2.1088 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 2.9633 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 3.9752 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 4.1698 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -3.0817 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 -2.4860 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 5.1818 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.2790 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -3.8362 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -4.4318 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 -4.8091 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.2028 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 4.6906 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 2.5493 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 0.7093 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 7.5474 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 1.2847 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 0.3648 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.2425 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 2.8938 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 1.9738 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -3.1350 -3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -4.9015 3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -6.8157 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 -1.2803 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -2.1491 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1549 -1.7463 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -3.5327 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3488 -3.1201 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2764 -4.0034 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -0.3746 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 1.6627 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 0.4400 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 0.2819 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 2.1116 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 3.9135 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 -2.7420 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 -1.7072 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 6.0008 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 6.1554 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 5.3560 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 5.4149 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 4.5436 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 8.4070 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 7.8379 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 7.3347 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -0.6279 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 3.8704 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 2.2952 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -3.5991 -4.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -2.5767 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 -2.4854 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 -5.7827 3.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -4.2963 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -4.3826 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -6.3636 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -6.8066 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -7.8537 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 -1.0625 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -4.2316 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 -3.5016 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -5.0687 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.5111 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1467 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -0.4796 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 37 1 0 0 0 0 6 25 1 0 0 0 0 6 38 1 0 0 0 0 7 26 1 0 0 0 0 7 39 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 32 1 0 0 0 0 9 46 1 0 0 0 0 10 15 2 0 0 0 0 11 34 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 22 2 0 0 0 0 18 51 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 42 74 1 0 0 0 0 43 45 1 0 0 0 0 43 75 1 0 0 0 0 44 45 2 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 M END > 68297563 > 1.4 > 35 22 41 99 23 40 51 74 78 84 48 72 86 13 46 71 8 42 88 4 92 58 36 38 31 101 49 87 70 12 68 76 44 94 52 14 37 65 91 81 21 63 10 95 82 96 25 9 27 45 73 15 47 85 33 89 43 66 97 90 98 64 39 83 61 24 34 26 54 1 17 5 11 79 60 62 69 7 18 93 67 104 59 102 29 2 56 6 103 19 80 28 100 30 77 20 3 57 32 53 50 55 16 75 > 58 1 -0.08 10 -0.51 11 -0.57 12 0.42 13 0.06 14 -0.14 15 0.3 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.22 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.08 3 -0.36 30 0.05 31 0.28 32 0.08 33 -0.15 34 0.33 35 -0.15 36 -0.15 37 0.28 38 0.28 39 0.28 4 -0.36 40 0.04 41 0.23 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.28 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 7 -0.36 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.36 9 -0.36 > 13.6 > 15 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 34 40 41 rings 5 2 10 12 13 15 rings 6 14 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 29 30 32 33 35 36 rings 6 40 41 42 43 44 45 rings > 46 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0412235B00000023 > 195.6528 > 76.228 > 10290309 65 17833554496912515433 10462674 296 18341046436147132450 11093857 51 17042601492671799113 117089 54 18337956800373342162 11801155 225 18192143807631851674 12645989 146 18413109480756547668 12717326 150 17907296912294797147 12841400 136 18192146216432881267 13553639 21 17614281491008014970 13782708 43 18271528697538110306 14268113 111 17839184009759366766 15274700 232 18126853695046729110 15890870 6 18049439236844393093 19301676 85 18338222856823518863 23569914 152 17982422066965865863 3504750 166 18343021124745044903 4017518 198 18120369853197059277 44880168 125 18343019978025213425 4756088 132 18411128161252539402 49967989 163 18266186037457959862 5265222 85 17977386032182900401 6441014 3 18340766052044090202 > 893.59 22.33 13.38 1.85 64.84 2.3 -0.16 -26.08 -3 -24.98 -3 -4.02 -3.01 3.17 > 1943.494 > 492.2 > 2 5 10 $$$$