11590750 -OEChem-04262403103D 49 52 0 0 0 0 0 0 0999 V2000 6.2310 -1.2131 1.8095 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -0.0149 0.0697 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 0.6330 1.4232 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -2.6423 2.0604 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -2.2305 0.7945 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -0.7550 2.2538 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 1.6043 -1.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 3.1605 0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 3.1686 1.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 0.5883 -1.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 0.8194 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 1.8149 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -0.6166 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.5649 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 2.1280 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.2144 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 2.1367 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 0.5274 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 1.5998 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 0.4864 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.3168 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 -0.0301 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -0.0025 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -2.5428 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -0.4690 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -1.0248 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.6450 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -3.2580 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 3.6244 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 -1.4701 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -1.6519 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8252 -0.8875 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 0.1290 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 0.9367 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 1.0807 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 1.7265 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 2.8329 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 1.3634 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 2.0304 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 0.0236 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8560 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -0.8653 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -3.0398 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -3.2023 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -4.2923 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 4.4557 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3722 -2.2687 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -1.2184 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 0.6162 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 0 0 0 0 8 15 2 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 29 2 0 0 0 0 10 23 1 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 11590750 > 1 > 5 30 27 40 15 23 37 28 33 7 25 21 18 3 42 31 24 29 1 17 22 8 26 19 38 2 12 39 6 34 41 16 20 32 4 11 10 36 14 9 35 13 > 43 1 -0.34 10 -0.62 11 0.14 12 0.37 13 -0.14 15 0.41 16 -0.14 17 0.31 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 1.16 26 -0.14 27 -0.15 28 -0.15 29 0.47 3 -0.34 30 -0.15 31 1.16 32 -0.15 33 0.16 38 0.4 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 6 -0.34 7 -0.87 8 -0.62 9 -0.62 > 7 > 8 1 10 acceptor 1 7 donor 3 7 8 15 cation 3 8 9 29 cation 6 10 23 26 30 32 33 rings 6 13 16 21 24 27 28 rings 6 14 17 18 19 20 22 rings 6 8 9 14 15 17 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00B0DC5E00000005 > 97.7306 > 40.769 > 11595378 159 15410623536040379915 11796584 16 17894907451525579217 12373685 5 16081084914338795288 12516196 113 18272087193225401623 12596602 18 15985105206205798647 13636023 51 17896314895118566972 13782708 43 18189054364814655403 14251751 18 17894349999051253266 14840074 17 17704067408709833630 14910302 57 17531236292710576229 15183329 4 17095234813766154645 15510800 12 18336274474157418270 15927050 60 17551788549162961124 17492 89 18055354635360951414 17857418 61 18408323280570328853 18335252 114 8358270223848570648 19319366 153 18196941187179475420 1979834 28 17918278640821515766 20567600 70 18410571820699047458 21315759 227 18334018293608550774 21315764 119 16226040072556192695 21703447 108 18201716284232110248 21716022 299 16445569582155071376 23559900 14 18042401499527895245 23572383 38 18336264556977503742 25269216 80 15720256026971638235 3004659 81 18040718069594098860 3383291 50 18410572907927887907 339767 52 18335135376047689826 345986 75 17560810922130795281 3729539 64 18409166606854249395 392239 28 17916846020573447776 394071 54 17632296817319193288 439807 62 17603874450489653755 463206 1 18270677700501251294 5104073 3 17987520299427817570 6004065 56 18272361014802830831 613672 6 18413113848464137198 6695519 79 17253463564645453169 > 615.56 16.14 3.7 1.71 2.16 1.19 -0.35 -10.02 -0.57 -1.73 -1.21 0.33 -0.42 0.93 > 1369.359 > 328.2 > 2 5 10 $$$$