11296583 -OEChem-05102411203D 82 87 0 1 0 0 0 0 0999 V2000 -1.0048 0.0530 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 0.0096 1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 1.8704 0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -2.3511 -1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9501 0.9035 -0.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 1.2736 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -3.1399 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -5.3927 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 -5.5882 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 2.3207 1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -1.9485 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 3.5151 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 3.3765 -1.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -0.8285 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7498 -3.0088 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9310 -2.1955 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 1.2005 -0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9453 2.0386 -0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9967 0.7396 1.2140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2233 2.1323 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -3.2389 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.9004 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 -0.1613 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5997 -2.0161 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 0.1945 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -4.3334 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -2.0276 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -1.0071 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 2.1245 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3149 0.1772 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -0.9348 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3669 2.8482 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6998 3.0794 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -4.2842 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 1.3400 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2149 1.7803 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -0.9718 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1385 1.1201 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 1.3023 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 0.1864 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 2.3945 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 0.1622 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7245 2.3661 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 1.2525 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 4.5673 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -0.4471 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -2.7602 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -2.0437 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 1.0317 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.5455 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 0.9006 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 2.7211 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 2.6470 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -4.0167 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -3.5828 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -0.7172 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -0.5273 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 -1.2391 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -1.9555 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 2.7735 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 3.8948 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 3.3055 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -2.8383 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9393 3.7963 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5328 2.2387 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4336 3.4809 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 3.8280 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -3.7649 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -3.7885 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4959 1.0997 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1119 1.9702 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9008 1.7256 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4894 0.1454 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 2.0394 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -3.1407 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6967 -0.6943 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -5.4989 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3946 3.2089 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 1.2329 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 5.2734 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 4.1911 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 5.0930 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 63 1 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 74 1 0 0 0 0 7 27 1 0 0 0 0 7 75 1 0 0 0 0 8 26 2 0 0 0 0 9 34 1 0 0 0 0 9 77 1 0 0 0 0 10 35 2 0 0 0 0 11 37 2 0 0 0 0 12 41 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 25 30 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 11296583 > 1.2 > 1 13 9 12 15 2 4 8 6 10 11 14 5 3 7 > 48 1 -0.56 10 -0.57 11 -0.57 12 -0.36 13 -0.99 14 0.42 15 0.34 17 0.28 18 0.27 19 0.56 2 -0.56 21 0.14 22 -0.14 23 0.28 24 -0.14 25 0.08 26 0.45 27 0.08 29 0.56 3 -0.56 30 0.09 31 0.09 34 0.34 35 0.4 37 0.4 38 0.28 39 0.09 4 -0.68 40 0.09 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 0.28 5 -0.56 6 -0.53 61 0.36 62 0.36 63 0.4 7 -0.53 74 0.45 75 0.45 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.57 9 -0.68 > 10.2 > 22 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 6 14 15 16 21 22 24 rings 6 2 17 18 19 20 23 rings 6 22 24 25 27 30 31 rings 6 30 31 35 37 39 40 rings 6 39 40 41 42 43 44 rings 6 5 29 32 33 36 38 rings > 45 > 7 > 0 > 0 > 0 > 0 > 1 > 81 > 00AC5F4700000001 > 139.9069 > 111.83 > 10050765 1 18410576228122210898 10190206 1 18337099181362219071 11062273 19 17689710857753682599 11297010 23 18201726124681881926 12013929 94 18410294728018462793 12522641 33 18409163278301983573 12539747 72 18041278858889086939 13150687 139 18337397049938720710 13383668 254 15647616804130310094 1361 2 18337669720717667025 13947947 74 18201719539774622545 14068700 686 17971467408805344901 14415360 78 18341337717029799409 150020 25 18411141324851846429 15064981 194 18265632033162468812 15276724 80 18200315545109946007 15320295 198 18339651130849785228 15324884 4 18045253533452749331 15347591 1 18265895942840530376 15351339 4 18200311005339622616 15538507 32 18410009935935127573 15890870 6 18410011018076514397 16114785 44 18187653552293653827 16758388 162 18115864106164752866 16992787 43 18339361869382229353 18365409 1 18409449228439685199 18608769 82 18196660802765943058 19301679 30 9223231849354395040 20505436 4 17894907429771460970 21033648 144 18342186574271280086 21033648 29 17895202094603059074 21057603 238 18197808603507646326 21133410 127 17549254183831544320 21360443 126 18409165528205366126 21772528 278 18411975850409863047 21792934 111 8574712399712785685 23516275 137 17203063885238885919 23559900 14 18059582434200979264 23576562 1 18116717511106570677 23729417 116 16396346413680816671 24771293 8 17968377858604378805 3103668 31 18193272117220938647 3918712 181 18408879616490807765 4073 2 18337391549066516963 5265222 85 18410572877999435113 5776283 40 18342455958619731641 6057620 51 18270957952662658497 9961470 85 18196085770874819784 > 850.67 23.9 6.18 1.24 14.64 6.28 -0.03 -29.26 -8.74 2.68 0.38 0.01 -0.11 2.64 > 1867.724 > 449.9 > 2 5 10 $$$$