54703747 -OEChem-05132411233D 58 60 0 1 0 0 0 0 0999 V2000 -0.1318 -1.0800 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.9498 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 2.9129 -0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 0.3677 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -1.9871 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 1.2789 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -0.6575 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2681 -2.3547 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.9807 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -3.7225 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -4.3690 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -4.7981 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -0.1099 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 0.2974 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 0.7504 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.3211 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 0.6152 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 0.8587 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 1.0247 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 0.2541 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 2.1204 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 1.4938 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.7373 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 2.0549 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 1.6183 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 1.2906 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 3.1937 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1078 -0.4383 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -0.7778 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 -2.3737 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -1.6819 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -2.7244 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -3.0315 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -3.6711 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -3.9957 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -5.0994 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -4.3622 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -4.9712 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -5.7449 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 0.1850 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 0.6218 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 0.0558 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 2.7879 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 2.7730 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 1.6946 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.1713 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 2.7103 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.2771 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 1.3295 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 0.7396 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 1.9515 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -1.0829 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 3.8931 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 2.2943 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 3.6939 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 -1.1222 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 -1.0294 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 0.1832 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 1 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 54703747 > 1 > 5 54 62 63 57 32 42 33 35 70 28 48 65 47 44 55 52 31 58 30 56 76 53 23 68 66 71 49 69 4 61 25 36 64 46 43 67 40 26 73 59 8 60 19 50 29 38 22 51 41 24 16 45 20 72 39 37 77 21 17 10 75 6 74 27 15 34 18 3 1 11 13 12 9 14 7 2 > 31 1 -0.53 13 -0.12 14 -0.14 15 0.62 16 0.08 17 -0.15 18 -0.15 19 -0.03 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.08 25 0.14 26 0.28 27 0.28 28 0.28 3 -0.36 4 -0.56 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.81 52 0.45 6 -0.47 7 0.55 8 0.27 9 0.27 > 8.2 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 14 17 18 22 23 24 rings 6 5 8 9 10 11 12 rings 6 6 13 15 16 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B68300000005 > 80.6535 > 40.597 > 10165383 225 17833880175496840620 10764073 3 12977769294641100165 10930396 42 17190637488035615912 11045515 52 17472420954629871846 11582403 64 17677871557094743697 121448 382 18199185272698529380 12160290 23 17760397743206795778 12788726 201 17909814772125677910 13004483 165 17258503769428866562 13009979 54 17343499999374149763 13134695 92 17905335022214000526 13140716 1 18339377291902680474 1361 2 18335977657757649093 13681431 1 17905338325254906002 13911987 19 18337398260998588181 14955137 171 18051997843646974842 15230672 131 18263381299929566590 15842332 3 17773042943164912393 17138139 8 17772446114420186207 17980427 26 17984449393373902488 1813 80 17410222702732990214 18915476 22 18263373507323801434 20642791 105 17976815707644089622 21033648 29 18340779251244378408 21120745 212 16896546757799897612 21304303 282 18053361461139531190 22149856 69 18263100889809423817 22182313 1 17314250903164034761 23526113 38 17463700787849585790 23559900 14 18050271588841930149 238 59 18263089829155825991 283562 15 18054789756323758879 350125 39 18266761201935036618 3729539 64 17833033440428484838 4409770 3 17905880732068858646 469060 322 18120105137219101867 495365 180 18336557023033649736 5912855 24 18272658918514199667 59755656 520 18199485409777782220 633830 44 17844553065747512328 6442390 28 18196116505765239266 70251023 43 18047470016066071033 7399639 24 18263102005725363233 81228 2 17476665520843401166 9981440 41 18408884061718695008 > 542.79 9.9 4.93 1.9 6.55 7.12 0.64 -9.83 -2.17 -6.88 -0.08 1.7 -0.8 -0.12 > 1142.974 > 305.9 > 2 5 10 $$$$