72678347 -OEChem-05052401403D 71 75 0 1 0 0 0 0 0999 V2000 -3.0559 1.3637 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -0.2217 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 0.9490 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 -2.9769 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.1794 1.3406 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0783 1.7920 -0.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 1.2267 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7337 -1.2931 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 2.9245 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3341 2.8076 0.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1238 1.9395 -0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9020 2.1049 0.3185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3189 2.5656 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 1.9256 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 2.2520 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 0.9053 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.8712 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 1.2922 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 1.0412 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 0.3237 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.4716 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 0.2434 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -0.5410 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -0.3080 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6375 -1.4527 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -2.5769 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7591 -2.4436 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 -3.6046 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2007 -3.7907 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -1.8969 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -0.0039 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -2.7154 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 -0.8224 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 -2.1782 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1866 -4.3532 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 3.9399 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 3.7992 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 0.9107 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 3.0326 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.9902 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 3.4590 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 2.1198 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 3.2780 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 2.3560 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 3.9079 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 2.8801 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.3721 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -0.0224 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 2.1931 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 1.5822 -3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 0.7422 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -0.5394 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 -0.7243 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.5417 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0849 -1.7891 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0997 -0.4895 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -2.4645 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -2.9739 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 -2.0344 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3917 -2.5798 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7299 -4.5647 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -3.2773 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0159 -4.4493 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 -4.2789 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -2.3351 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 1.0517 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -3.7591 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 -0.3981 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9741 -4.4788 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 -4.8515 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1488 -4.8388 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 72678347 > 1.4 > 1 94 63 71 88 83 61 80 49 17 95 27 15 91 38 65 89 13 86 37 93 74 4 85 18 77 52 54 22 64 6 51 92 19 43 39 55 66 78 57 3 84 76 36 45 82 46 90 12 35 50 14 60 8 28 56 67 79 11 21 69 75 73 72 23 16 58 59 26 81 30 20 5 87 10 70 34 40 7 25 53 29 9 47 41 62 48 33 31 32 44 24 68 2 42 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 47 0.15 48 0.15 49 0.37 5 -0.81 50 0.4 6 -0.47 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.81 > 10 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 23 30 31 32 33 34 rings 6 6 14 18 19 20 21 rings 6 8 25 26 27 28 29 rings > 35 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 0454FBCB00000001 > 90.5889 > 66.443 > 10280341 67 10881687965769725606 11421887 103 9295283906954210162 11497681 19 18409733937710976108 117089 54 18408609158152956907 12013929 112 17968079925697572903 12013929 27 18262242106450739158 12120059 9 18265310894188543194 12895837 130 8285901476499023904 13782708 43 18411138030353486897 14068700 675 18413393124433761072 14359421 15 17968088703561648107 14664723 55 11747203642172466235 14931854 50 16153708700180977680 15152005 304 18341907285027689887 15152005 77 18130783439218575863 15183329 4 17604701301125363629 15198563 99 16877939391499269045 15510800 12 18410564102532248331 16993427 108 18202281411891199139 16994733 274 7997973453677013069 19246450 95 17060063597705417465 19301676 85 18187368761354407163 19841028 212 18409445903401625394 2026 5 18340203094551449439 20691028 202 9943225031850448502 20775438 99 17680430240684887880 208703 8 18410288112271167399 21033648 29 11599715204015188916 21781055 127 12031493399738574754 23569943 247 18342180016637513147 25025965 108 17752198389184363466 255183 451 18187081784228729965 2838139 119 8141788470482929512 3504750 166 18411423882915040529 3918712 181 9799150530179661879 406291 66 18343582962718414291 439807 62 18410013260618960183 474113 269 18130778006864836279 4760202 70 18336277812422654580 5104073 3 15266189554739671440 5372103 7 8070032181307121999 5718773 13 18412263938939791955 636775 72 9511163149548286370 96874 4 18411139129870486859 9896288 288 17487627316385064809 > 676.88 25.85 5.06 1.71 11.79 3.79 -0.08 45.33 -3.46 0.32 0.12 0.74 -1.61 -0.19 > 1452.507 > 376.7 > 2 5 10 $$$$