71760429 -OEChem-04252400493D 77 81 0 1 0 0 0 0 0999 V2000 7.9695 -1.7597 -0.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.2019 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 0.6555 1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6529 2.6282 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 2.2632 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 1.8107 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 -1.1233 -1.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 1.7706 -0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 2.7199 -1.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2325 1.8234 -0.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3008 1.9224 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 3.0572 0.4405 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5277 2.6269 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 3.3707 -2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.6275 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 0.6338 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.5992 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.0039 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -2.6894 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -1.4540 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 -2.3597 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.6964 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 2.9625 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 3.3805 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -0.5002 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -3.9265 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -2.0891 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 -3.2049 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.5716 2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.0042 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 1.6659 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -4.7821 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -4.4247 -2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -1.9611 4.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -1.2000 4.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 0.7656 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 1.2524 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -0.5741 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 0.3995 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -1.4272 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -0.9404 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 3.5297 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.0448 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 2.4048 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.9437 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 3.8584 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 3.1646 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 3.3694 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 3.9202 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 2.6175 -3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 4.0980 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 0.2068 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -0.6714 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 2.2210 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 3.9327 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 2.7800 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 4.4246 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.2622 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -1.2726 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 0.2184 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 -0.0212 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -4.2195 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.6806 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -2.9340 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.0165 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 0.9087 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 1.5104 -2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0047 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -5.7356 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -5.1035 -3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -2.4514 4.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -1.0959 5.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 2.5970 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 2.2946 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -0.9682 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 0.7781 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 -2.4701 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 73 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 M END > 71760429 > 1 > 1 21 26 14 3 25 24 6 15 8 12 28 7 13 5 9 20 10 23 18 4 19 22 11 17 16 2 27 > 50 1 -0.19 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 2 -0.56 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 0.54 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.09 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 0.19 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 5 7 15 17 19 21 rings 6 19 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446FA2D00000001 > 132.4104 > 50.837 > 10165383 225 17774728554983838859 10305334 12 17822868484987550889 10764073 3 17534089581842001531 11135926 11 16877941638764033642 11285246 1 17753598341604415554 12655364 131 16985758498705549982 12660671 118 17539681401068671419 13761468 95 18046909282137147564 13782708 43 16772656901259295343 14114206 34 17458893933909095012 14279260 333 17749385915981810802 14395042 70 17338733565377014161 14844126 61 18340774835495063353 14910302 57 17987501775334285186 15274700 242 16733536127625462168 15297060 5 18060136493393015913 15361156 5 18187657924986390684 15484559 13 15227887736283514452 15815584 197 17316510317971294225 17909252 39 17619620727971991642 18603816 31 18411699847316451582 19315092 285 17054995097650323234 21987440 362 17686062691094547740 23516275 137 17978815431706695162 4017518 198 18271244898192951831 44344687 77 17249200771493260387 5080951 261 18263346076032625836 563151 248 18410865338922513337 57527306 92 18333456435183347977 57527452 28 18335430015426964153 57527585 103 17098056319147585755 70251023 43 17257645055206415991 > 798.07 12.53 5.4 3.35 28.63 2.19 -2.94 -1.27 4.17 -6.75 3.03 -2.28 2.29 -2.3 > 1733.453 > 437.3 > 2 5 10 $$$$