60193741 -OEChem-04252421183D 76 81 0 1 0 0 0 0 0999 V2000 5.3228 -3.3458 0.4914 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 4.7065 -1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 -2.6808 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 2.3068 -0.3624 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0610 -2.1847 -1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 1.1975 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -4.8058 -0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -0.1875 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 1.2042 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 0.0282 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.1751 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.7583 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.5924 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0758 1.2986 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 3.4893 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -1.5963 -2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -1.2304 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 3.3673 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.8910 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -0.1274 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 3.3468 -1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 3.1032 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 4.6271 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 3.0304 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 4.5514 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -2.6551 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 4.2803 2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2973 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 2.2857 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -0.6966 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -2.8803 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 -2.0895 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 -3.6675 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -4.8484 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -5.4816 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 -1.8163 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.1128 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 1.4416 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -2.0850 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -0.7372 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.0199 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -1.6162 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 3.2029 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 4.3719 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 3.6926 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -2.3394 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.7450 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -0.3692 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -1.7026 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.5231 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 3.2931 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 2.9643 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 2.1614 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 3.8990 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 5.5145 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 4.7617 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 2.9042 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 2.1463 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 3.7560 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 5.4902 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -1.8176 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -3.1819 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 4.1653 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 5.1438 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -2.9408 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 2.3680 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 3.2265 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 2.0638 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -0.0354 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -3.9642 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 5.1737 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 -5.1860 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -6.4459 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1634 -2.4532 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6143 -1.2080 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0906 -1.2087 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 21 1 0 0 0 0 2 71 1 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 29 1 0 0 0 0 7 33 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 60193741 > 1 > 1 38 11 35 13 6 27 17 37 24 25 31 40 18 32 39 9 26 33 23 41 15 8 22 34 29 3 36 16 42 12 4 21 20 7 14 28 19 5 30 10 2 > 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 16 0.27 17 0.27 2 -0.68 20 -0.15 21 0.28 26 0.45 28 -0.15 29 0.26 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.2 34 -0.11 35 0.08 36 0.28 4 -0.81 5 -0.81 6 0.05 65 0.15 69 0.15 7 -0.57 70 0.15 71 0.4 72 0.15 73 0.15 8 0.18 9 0.27 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 33 34 35 rings 5 6 10 14 19 20 rings 6 18 22 23 24 25 27 rings 6 19 20 28 30 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 16 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BCD00000001 > 82.1877 > 66.148 > 10074138 170 17477206029280977914 11297750 10 18262516992514646269 11534866 41 17766293342189033523 11607047 403 18193275423443313058 12293681 160 17041742202606466340 12422481 6 18339915043029911609 12741549 16 17414979267444075969 12788726 201 17760671182463447038 12977781 61 18188753008096546933 13140716 1 18339936922421362169 13540713 4 18261385651343272829 14394314 77 17834678197563136777 14444916 359 18196933495362688872 150020 26 18128229278296955936 15347590 135 18261665979785950674 15420108 30 17700980108992817407 15463212 79 16108105021469798184 15775530 1 18338786841173722237 15815584 197 17834986408437601567 15968369 26 17753055174534395811 18393751 57 17908415110555112776 20028762 73 17622448663415116103 20600515 1 17838912437968794884 21033648 29 16772110225032234687 21133410 221 17406223844353501752 21639891 77 18123186792721350274 21703447 108 18409163320487070747 22956985 138 18408041806073574924 23559900 14 18335977576305886959 244849 19 18187627116816666239 249999 5 18270405013196082114 32027 91 18337108969829478375 3418910 222 18194688065375854522 4409770 3 17683527239108471677 5171179 24 18411133602257827569 5385378 56 18127422352430690657 56638632 33 18190185590074679100 6679774 75 17973160910309550298 79837 15 17331678454348434986 > 713.05 12.38 9.04 1.73 11.32 0.63 0.11 -11.73 -7.49 -16.06 -2.07 -0.99 0.58 3 > 1522.506 > 402.2 > 2 5 10 $$$$