7437806 -OEChem-04202400033D 48 51 0 0 0 0 0 0 0999 V2000 -1.2596 2.1024 -0.1713 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 2.1140 1.1644 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -2.4859 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 2.5676 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 3.3660 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 1.9462 -1.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -3.2640 0.4696 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1437 -1.8223 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 0.8449 0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -3.2911 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -1.9809 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -3.0529 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -1.7562 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -4.5055 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.8637 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 0.4139 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -1.3275 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -0.3646 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 1.4128 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 0.9558 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -0.7866 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 1.8543 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.1105 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 1.4286 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 1.8351 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 1.4534 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 1.3809 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 1.7149 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -3.2532 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -2.4987 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -4.2558 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 -2.0479 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 -1.1883 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -3.8975 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -2.9934 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.7928 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -2.5135 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -4.5932 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -5.3628 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -4.4251 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 0.0791 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -1.8088 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 2.8870 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -0.2196 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 2.1253 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 1.2306 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0056 1.0971 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 1.7433 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 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 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 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 1 7 1 M END > 7437806 > 0.8 > 1 24 19 14 30 29 22 10 2 9 27 23 25 11 15 26 17 6 21 13 8 4 18 7 5 28 12 16 20 3 > 37 1 1.5 10 0.5 11 0.5 12 0.37 13 0.37 14 0.5 15 0.11 16 0.21 17 0.47 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 -0.11 29 0.45 3 -0.57 4 -0.57 41 0.42 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.96 8 -0.84 9 -0.75 > 5.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 9 donor 5 2 25 26 27 28 rings 6 15 16 17 18 19 20 rings 6 18 20 21 22 23 24 rings 6 7 8 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00717DEE00000001 > 79.9301 > 60.94 > 10119406 146 18197509424427723726 10688039 33 17900546979787725859 108634 29 18342464712037017350 1100329 8 18120932811697944122 11014199 57 17688317098005907715 12156800 1 18120123759769783431 12236239 1 17417810582747516305 12293681 25 17701847447752750374 12788726 201 18118111713341219050 13140716 1 18340475781365195976 13402501 40 18411140246952016617 13540713 4 18200598133178673936 13583140 156 17240205408587157520 13692114 37 18200855349579015287 138480 1 17113819588137958707 13911987 19 18261664879751706437 140371 6 17468476370618179856 14363568 33 16821664530826468865 14765038 42 18200610102888765241 14787075 74 18272647892320872293 14790565 3 18196096547095023329 14866123 147 18409446994355200842 14931854 50 18195500745780248535 16728300 4 16811492455243084162 17138139 8 17913454044444932445 17357779 13 18123740113479601750 19591789 44 18122343480277353571 20028762 73 17911793583464738199 20587220 17 17337629686104959481 20642791 13 18265611181174978310 21033648 29 18263347136357603333 21041028 32 17904205080816817735 21236236 1 18339923822179817476 21279426 13 18412549795221241502 21360443 126 18261386776281592141 21796203 349 17185906903492384139 22182313 1 18059592320904529638 23227448 37 18409450306054106204 23558518 356 18045218494877056352 23559900 14 18342739586218809774 3052486 1 18260266390585217042 335352 9 18340208493271683686 3380486 145 18265633137200848433 3383291 50 18122623843412533722 350125 39 18339086007294012003 392239 28 18339370665242422377 4058900 60 18118967992971995949 469060 322 16877940568721344191 5104073 3 18339071688369056360 5171179 24 17699558453016112968 5486654 2 18410295778930274189 59755656 520 18187642483956475494 70251023 43 17481969543355643639 > 545.51 10.37 4.8 1.09 4.76 4.69 0.01 -6.04 1.52 -4.61 -0.72 -0.77 -0.03 0.5 > 1161.596 > 304.1 > 2 5 10 $$$$