11762328 -OEChem-05032420363D 52 55 0 0 0 0 0 0 0999 V2000 4.8582 0.5975 -2.8166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4355 1.1520 -0.0436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -1.2954 1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 2.8623 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7985 1.8764 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -1.0684 0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -0.3828 0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -2.8118 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -0.1892 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 -2.4204 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -1.7383 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -0.5069 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -0.8481 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 0.3667 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -1.5071 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.6614 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.6252 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -1.1369 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 0.7184 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -0.2699 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 1.5626 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -3.1878 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7019 1.0676 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 0.1370 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 0.5100 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 0.0770 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 0.8237 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 0.3906 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7591 0.7640 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 3.8057 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5555 1.9383 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -2.6847 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -1.9713 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 0.0993 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -1.3280 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 0.0395 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -1.3949 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 0.7594 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 1.2364 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.1233 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.0830 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 -0.6398 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 -4.2206 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -0.1643 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 1.1154 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 0.3489 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 3.5609 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 4.7956 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 3.8297 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9571 0.9517 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3907 2.6269 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9393 2.3146 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 2 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 11762328 > 1 > 1 70 60 4 42 35 79 10 2 57 39 63 65 62 38 46 59 12 71 41 50 24 17 20 67 56 8 30 23 75 80 29 43 27 15 74 11 9 54 64 14 7 66 44 31 25 68 76 51 19 6 28 78 21 52 32 69 48 34 5 16 73 37 47 58 77 36 72 45 26 18 61 22 40 33 13 55 3 53 49 > 37 1 -0.18 10 -0.62 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.69 18 0.31 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.47 23 0.08 24 0.12 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.28 31 0.28 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.84 7 -0.66 8 -0.62 9 -0.55 > 7.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 8 10 22 cation 6 17 18 19 20 21 23 rings 6 24 25 26 27 28 29 rings 6 6 7 11 12 13 14 rings 6 8 10 15 17 18 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B37A9800000001 > 129.2042 > 50.909 > 10 15 13190343487377837238 10087517 78 18334292058871298796 10165383 225 18059859433800623033 10411042 1 17981318217342369111 10670039 82 18411693301401073117 10906281 52 17822018622887732786 11315181 36 18187641449038201047 11456790 92 16081356467946521820 11475781 23 18202570562159019326 11646440 116 15357694198090062798 12082328 90 18341610447521777326 12236239 1 18114177540461971451 13690498 29 17987228014108892927 13726171 33 18123192308362381017 14294032 229 18187641354760359276 14747281 78 16412969045823533445 14856354 85 18339079401640319887 150020 25 17632581565831305164 15183329 4 18272090496065613304 15328829 1 17967817128478622948 15419008 47 17489303113665617273 15604295 49 18200587133868468112 1577012 14 18187078460503829842 16992828 155 17895747379815708437 17913733 40 14923940133227986152 20505436 4 18334009459457409499 20567600 75 17203614791523012726 20771845 165 18129107727683615527 21033648 29 17203028764372985898 21033650 10 18341615927425170362 21756936 100 18113621196806529363 21792961 116 17275109427366010282 22061861 79 16415481553950810702 23081809 10 18186793699988057058 23522609 53 18040730164386139084 23559900 14 17846773048538070427 23569914 152 15477911276859741348 24771293 8 18115866468724014540 255183 313 14634877460996552115 3178227 256 15213017155657201632 3610482 184 18187376444754688158 394071 54 16732982025336058542 4073 2 18333452049632173698 4098825 35 18340486673845279078 44249763 50 18131055065871361192 44555599 121 18041002882130294036 445580 204 18334295370754846256 445580 37 18412829092585969496 44880568 143 17988925617101625288 4516262 110 18041551456506018903 5104073 3 16226614134360175072 5265222 85 17986670574682713310 5758199 1 17894628158771959418 5911458 16 18113341899098759964 6009941 240 17988927790354855878 6201320 215 18269829840452227672 6608658 132 18334289847453738741 > 599.19 24.63 2.85 1.58 31.26 0.66 -0.32 13.64 -1.8 -7.48 -0.31 2.24 -0.22 -2.36 > 1276.204 > 335.1 > 2 5 10 $$$$