60192564 -OEChem-04252421223D 78 82 0 1 0 0 0 0 0999 V2000 -0.0786 1.3765 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 0.3200 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 4.4927 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 1.3615 -0.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 2.3374 0.1796 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2252 -1.6654 -1.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 2.5191 -1.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5569 1.9187 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6285 1.4765 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 2.9695 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 2.5360 -0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0695 3.0646 -2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.9577 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 0.2626 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -1.6896 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.3639 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.2760 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.8478 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.3015 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -2.8022 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 3.1355 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 2.1619 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 1.9131 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 3.2448 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -1.3415 -2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -3.9317 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -1.8716 2.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 0.0734 3.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -3.7873 -2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.8103 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -4.9240 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -1.4926 4.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -4.8510 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -0.5184 4.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 -0.5225 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 1.1213 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -1.5444 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 0.0993 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -1.2334 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 3.3626 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 1.0960 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 1.7421 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 0.5217 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.5251 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 3.7089 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 3.2829 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 3.3951 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 3.9350 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 2.2981 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.8000 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -0.3839 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 2.6180 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 3.1275 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 1.4974 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.6683 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 3.0625 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 2.7576 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 1.5374 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.7418 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 4.1276 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 3.5926 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -2.2564 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -0.6283 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -0.9370 -3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -4.0027 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -2.6283 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -3.7372 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 0.8316 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -5.7603 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -1.9542 5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -5.6321 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 -0.2190 5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 4.8442 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -0.7787 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 2.1539 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -2.5822 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 0.3413 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0488 -2.0292 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60192564 > 1 > 1 2 25 11 20 15 10 14 4 28 21 17 5 7 24 9 16 12 27 3 19 6 13 26 22 8 23 18 > 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396773400000001 > 124.2105 > 50.837 > 10305334 12 17604151432719238361 10764073 3 17825141218482477633 107951 10 17603866667734171089 11093857 51 17767078143913339367 11578080 2 17843952865917383800 12156800 1 17472358467356339654 12608794 3 18198925753552782251 1361 2 18197778791500625902 14028597 1 17059510521586566883 14040221 310 18045795743831953404 14114206 34 17096345385055998580 14279260 333 17532080619795938234 15082195 135 17764841647669808645 15274700 242 17677032574531819642 15361156 5 18114466751640517020 19315092 285 16982088702168591838 19319366 153 17314493847577825984 20764821 26 18125731084910476230 21133665 82 17970626286936470062 3380486 145 17906183089276601264 3383291 50 18411980260539519463 3493558 16 16691609326363915201 5080951 261 18116126984059515900 57527306 92 18187361043719265797 57527585 103 16735791435582896034 70251023 43 17398105440444625907 > 770.05 9.66 6 3.64 19.34 3 -4.39 -4.73 1.89 -3.51 3.57 -3.22 1.83 0.22 > 1662.828 > 423.1 > 2 5 10 $$$$