71230513 -OEChem-05042410143D 83 84 0 1 0 0 0 0 0999 V2000 -2.4527 3.2459 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 4.1037 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 1.0983 1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.4817 -1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -0.8677 1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -3.0223 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -0.3566 -1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -4.7676 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 1.0160 2.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -0.8187 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -2.9178 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 1.7124 3.2698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 3.3912 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6531 2.1160 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.8308 1.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1628 3.7573 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5278 2.6940 -1.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1365 0.4686 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 2.9315 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.7525 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 3.3537 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -0.7370 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 1.7908 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 0.6225 0.0986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8885 -1.2984 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -1.3313 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 4.5054 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -0.2492 -0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6911 2.9287 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -2.4946 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -2.4891 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -3.0232 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -1.5111 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7749 -0.3792 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -2.6691 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -3.9479 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 1.2526 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -0.0419 -2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -4.0218 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -2.8965 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1728 0.1273 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -5.3400 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 4.2202 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 2.1675 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 1.2701 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 1.8107 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 4.6826 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 2.0427 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 0.3730 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 0.4635 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 3.0709 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 2.6804 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 3.8887 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.8820 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 4.2114 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 3.7279 -3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 2.6380 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 4.8282 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.0379 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 4.3516 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 4.9092 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 5.2232 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -0.5164 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 3.0076 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 2.7912 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 3.8918 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -3.8665 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 -0.4331 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 -1.4761 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -2.3794 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -3.4806 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -1.0838 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 0.0479 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 0.5493 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -2.0409 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1268 1.1746 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6714 -0.4597 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7548 0.0460 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -5.5988 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -5.3510 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -6.1291 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 1.8851 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 1.8937 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 58 1 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 7 34 2 0 0 0 0 8 36 2 0 0 0 0 9 37 2 0 0 0 0 10 25 1 0 0 0 0 10 34 1 0 0 0 0 10 68 1 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 11 70 1 0 0 0 0 12 37 1 0 0 0 0 12 82 1 0 0 0 0 12 83 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 59 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 41 1 0 0 0 0 35 40 1 0 0 0 0 35 71 1 0 0 0 0 36 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 71230513 > 1 > 5 2 4 6 9 3 1 11 10 7 8 > 48 1 -0.56 10 -0.54 11 -0.54 12 -0.8 13 0.28 16 0.28 17 0.14 18 0.14 2 -0.68 20 -0.29 22 -0.12 23 -0.28 24 0.42 25 0.12 26 0.54 27 0.28 28 0.42 29 0.14 3 -0.43 30 0.12 31 0.54 32 -0.14 33 -0.29 34 0.57 35 -0.15 36 0.62 37 0.78 38 0.28 39 -0.12 4 -0.56 40 -0.15 41 0.06 42 0.14 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.15 68 0.37 69 0.15 7 -0.57 70 0.37 71 0.15 75 0.15 8 -0.57 82 0.37 83 0.37 9 -0.57 > 7.8 > 13 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 25 26 30 31 32 rings > 42 > 4 > 2 > 3 > 0 > 0 > 1 > 1001 > 043EE43100000005 > 129.1045 > 65.983 > 10483366 6 18335413531764228837 10677394 325 18268709408397416453 11093857 51 18337686303554930902 11513181 2 18125452907734918903 12786520 15 17242157170986468108 14040221 299 17771057495938740216 15001296 14 18335144240728294036 15320467 1 18409169895939160646 20764821 26 18263366880558665678 25265897 201 17125670227683827511 3027735 51 18410290277414602757 4394409 98 18265601268617000633 550186 83 17749654286342647140 6371009 1 18411694375148782706 > 796.57 12.42 7.19 2.38 3.89 2.59 0.97 1.66 -2.32 -1.1 -2.18 -1.41 -2.21 -0.2 > 1634.484 > 453.5 > 2 5 10 $$$$