71315586 -OEChem-05042419213D 74 75 0 1 0 0 0 0 0999 V2000 -0.2480 -2.4159 1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -4.6919 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -1.0935 -1.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 0.0848 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 0.3524 -1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 3.2178 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 4.7524 0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 0.6919 0.1463 N 1 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.6537 -0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -2.3111 0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5009 -2.2076 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -2.1234 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6532 -3.4934 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8709 -3.7420 -0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4138 -1.0989 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -3.4896 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -2.4908 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -4.8002 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 0.3412 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.1785 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -0.8444 -0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1778 1.0894 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 0.9408 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -1.1451 2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 -0.0492 0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7740 -3.0967 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 2.2744 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 2.4866 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.9835 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 1.3013 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 2.4575 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 3.7913 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 0.2834 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 3.7997 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.6756 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 5.0946 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -1.3960 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -1.3108 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -3.0306 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -1.8218 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -3.3347 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -4.1632 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -1.1239 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 -1.4387 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -3.8401 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 -3.4283 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 -4.2459 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -1.7827 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.4670 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -5.7433 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -5.0146 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -4.8125 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -0.2195 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -1.2606 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -0.7645 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.4199 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -0.6116 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -2.7441 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -4.1282 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -3.1327 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 3.9650 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.3181 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7865 -0.2178 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 1.3369 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -1.5539 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 1.9810 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 3.3033 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -0.5823 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 1.1937 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 0.3912 3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.8280 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 5.4506 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 5.0130 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 5.8574 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 21 1 0 0 0 0 3 65 1 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 23 2 0 0 0 0 6 28 2 0 0 0 0 7 32 2 0 0 0 0 8 22 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 9 27 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 M ISO 1 8 15 M END > 71315586 > 0.8 > 1 2 > 42 1 -0.56 10 0.28 13 0.28 14 0.14 15 0.14 17 -0.29 19 -0.12 2 -0.68 20 -0.28 21 0.42 22 0.11 23 0.54 24 0.28 25 0.42 26 0.14 27 0.12 28 0.54 29 -0.14 3 -0.68 30 -0.29 31 -0.15 32 0.62 33 0.28 34 -0.12 35 -0.15 36 0.14 4 -0.56 48 0.15 5 -0.57 52 0.4 6 -0.57 61 0.15 62 0.15 63 0.4 64 0.4 65 0.4 66 0.37 67 0.15 7 -0.57 71 0.15 8 -0.9 9 -0.54 > 3.8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 6 19 22 23 27 28 29 rings > 36 > 6 > 0 > 3 > 0 > 1 > 1 > 482 > 0440308200000001 > 102.8125 > 65.979 > 10439779 11 18339067298738308720 1100329 8 18338522937229680173 11513181 2 18272093850356373142 12633257 1 18187915171403620752 13122387 1 18409164394428925980 1361 2 18411138021937573569 14725015 67 18190162671612086538 15320467 1 18339081604556940228 15968369 153 17623003908091654382 19930381 70 18193840344907522485 20764821 26 18409456877448845398 25265897 201 16830142796527710574 325973 47 18339365282957550620 463206 1 18337398123664804692 5081480 168 17556340342686276412 5776283 40 18196107555876412006 6287921 2 18197489632500420379 6433294 58 18050288368820700412 > 689.82 9.32 7.8 1.56 0.57 1.06 -0.85 2.4 -0.16 -0.42 1.34 -0.94 -0.81 -0.39 > 1412.88 > 394.4 > 2 5 10 $$$$