24980379 -OEChem-04262416443D 59 61 0 0 0 0 0 0 0999 V2000 2.9936 3.0290 0.6522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -1.1040 -1.3545 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 0.7047 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 -1.2537 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -2.7808 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 1.3704 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -2.0309 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -1.8675 1.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 0.3156 1.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 1.3376 -1.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.6844 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -0.7552 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -1.8327 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 0.4889 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -0.4984 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 0.8252 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -0.9267 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 0.5799 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -3.0140 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -0.2144 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -0.4756 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.3019 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 1.1024 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 1.8969 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 1.9554 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -0.0123 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 2.1581 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 2.2481 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 0.2803 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 1.4105 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -2.1301 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 2.1492 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4026 -2.7080 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9381 1.7383 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -0.7287 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.1917 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -3.3941 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -2.6974 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -3.8142 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 1.1439 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.5150 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -0.7791 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.4868 -3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -2.2713 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 2.7285 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 3.1887 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 3.1244 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3898 -0.3721 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 1.6380 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 -1.5958 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 -2.9377 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6083 3.2083 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 2.0000 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9361 -3.2450 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -1.9097 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 -3.3960 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9368 0.6768 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7215 1.8748 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 2.3263 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 24980379 > 1 > 1 42 25 91 20 72 9 59 58 106 37 35 100 80 139 85 135 134 94 60 90 46 96 77 108 29 38 79 6 55 17 76 128 84 118 27 107 54 74 51 101 110 57 133 111 113 104 117 99 56 24 119 98 67 70 114 129 109 14 137 43 93 126 102 115 23 95 92 16 73 44 121 36 116 81 53 18 64 50 130 105 34 97 131 10 138 40 112 66 136 88 71 69 28 132 12 103 62 15 87 65 19 61 75 82 30 26 83 5 120 49 45 125 13 89 22 8 41 124 47 86 32 21 122 3 63 68 123 4 127 33 39 11 78 7 52 48 31 2 > 39 1 -0.18 10 -0.41 11 -0.09 12 0.36 13 0.72 14 0.23 15 -0.04 16 0.05 17 0.57 18 0.12 19 0.3 2 -0.19 20 0.08 21 -0.15 22 0.18 23 0.08 24 -0.15 25 0.18 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.02 30 -0.15 31 0.28 32 0.28 4 -0.36 40 0.37 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.66 9 -0.55 > 11 > 9 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 3 10 11 14 15 rings 6 16 25 26 28 29 30 rings 6 18 20 21 23 24 27 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D2B9B00000001 > 102.1848 > 45.678 > 11961588 58 17561360690918950218 12422481 6 16515675637500414530 12467345 10 18202567310816307814 12633257 1 17167868612200542124 13690498 29 18200588216294658727 13726171 33 17775016691053847177 15420108 30 18040711494110848402 17492 54 16200158729196784992 1813 80 12535634851347657418 20511986 3 18335133177325127815 21033648 29 17821453456013508593 21223535 225 17095794431299500877 21298829 104 17822858568109219341 21403212 168 18261385638521278424 21521721 280 14117518787903193514 23559900 14 17988637528402871145 25269216 80 17632566142915254989 508706 21 17022904536554663949 513532 50 18261682467653299870 6669772 16 16701158941881717840 77296 10 18272097097314880966 > 650.01 18.4 3.25 1.98 17.2 0.49 -0.46 -7.95 -3.56 1.04 0.52 -0.33 0.6 0.18 > 1376.828 > 365.8 > 2 5 10 $$$$