69608318 -OEChem-04262411193D 60 63 0 1 0 0 0 0 0999 V2000 4.9831 1.5842 -1.4177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -2.1795 -2.8761 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -0.1169 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2305 -3.2562 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4687 -1.0382 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 1.9090 0.8021 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1931 -1.3511 -1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.1858 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 5.3926 -0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8415 -1.4684 -0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6940 1.4000 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 -1.5369 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 0.3892 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 -1.9229 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 -1.1848 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4290 -2.0458 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 1.7024 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.5925 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 1.1969 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 0.0869 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8472 -2.3691 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -0.0577 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -0.2029 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 3.0964 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -2.4570 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 -1.8701 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0539 -2.3352 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.4751 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -2.6021 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 3.0774 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -2.2295 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 -2.6948 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 -2.6416 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 0.9514 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 4.2660 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.9218 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 5.2833 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8622 -0.4790 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 -2.0235 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 -1.8800 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 2.3197 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 0.3517 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -0.5324 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7975 -0.0772 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 1.4234 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8515 -1.9321 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5646 -2.5094 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9003 -3.3629 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 0.9341 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 -3.3760 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -1.5522 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9398 -2.3796 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -1.6045 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -3.5922 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5794 -0.6724 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1383 -0.9797 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0969 -3.0155 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3910 -2.9214 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 4.3619 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 6.1729 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 24 2 0 0 0 0 8 37 1 0 0 0 0 9 35 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 25 2 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 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 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 3 0 0 0 0 35 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > 69608318 > 1.2 > 1 74 76 12 88 20 52 66 69 64 46 51 77 24 18 79 4 87 38 75 84 65 8 60 93 58 89 13 72 55 9 5 41 92 61 78 44 71 63 49 25 73 86 85 10 81 42 68 30 40 29 35 48 3 54 36 83 21 91 59 37 82 17 15 70 43 53 31 62 57 32 27 67 2 19 56 7 26 6 14 39 23 90 22 16 28 50 47 11 33 45 34 80 > 53 1 -0.18 10 0.33 11 0.1 12 0.42 13 0.08 14 -0.14 15 0.12 16 0.57 17 -0.15 18 -0.15 19 0.18 2 -0.19 20 -0.15 22 -0.15 23 0.07 24 0.41 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.07 31 0.19 32 -0.15 33 -0.15 34 -0.07 35 0.16 36 -0.07 37 0.47 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.37 45 0.4 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.36 56 0.36 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 7 -0.99 8 -0.62 9 -0.62 > 8 > 12 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 6 8 24 cation 3 8 9 37 cation 6 11 13 17 18 19 20 rings 6 14 26 27 31 32 33 rings 6 15 22 23 25 28 29 rings 6 8 9 24 30 35 37 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 15 > 0426237E00000001 > 110.7264 > 61.034 > 10209105 3 18409724033279378483 10411042 1 18409163311997687713 11607047 74 18265615571471039452 117089 54 18411423890534160602 11756154 67 18409445865448441881 12342043 65 18131059429822300952 12522641 68 11169919376565678272 12539745 222 17917713457458824473 13248334 5 17976820110092310241 13692115 27 18341897385349319809 13782708 43 18059565842663316584 13947947 140 18130785637872071714 14068700 675 18334014961241599116 14117953 113 18411410722829251303 14359421 15 18114176411002228779 14904525 67 10738731616507037406 15152005 290 9511460034856716080 15152005 77 18060697273929329383 15510800 12 18130788923890863998 15685185 35 9295281747296394499 15773216 30 18190182489299059508 15779827 34 17489038033149489574 16067689 302 18341328977420503424 16989713 51 18336548192744880696 19302320 297 12607393417442746410 19841028 212 18408882975012503482 2026 5 18201155447729620230 20737093 207 17678161709061668738 20982279 24 17750244763675925819 21130935 74 18051129500623785299 21792965 169 18041008331863296813 22899556 56 16988010388982853465 23523787 8 15357693106783599353 23569917 315 18265894856547438907 25242607 90 18343010121238734123 255183 451 18409165540943159524 3103668 31 18188480286411553813 439807 62 18408604781454343874 44280117 145 18265051337469576392 44880168 125 17988912401260434583 54039377 194 18408605842432468490 57303763 176 18201435837186886773 57527293 21 17417233476982729900 5776283 40 7853568007042345567 59398613 258 18340469142389885301 > 719.4 35.27 6.12 1.4 23.12 9.06 0.27 -58.04 7.49 1.35 1.25 -3.41 -0.47 1.36 > 1547.943 > 393.1 > 2 5 10 $$$$