24892134 -OEChem-04192403433D 50 53 0 0 0 0 0 0 0999 V2000 -1.0292 2.7713 -0.7812 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -0.4346 -2.0160 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.2332 2.4606 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 2.6387 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 -1.1034 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 3.3822 -0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -1.3740 0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 0.7843 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 -1.6170 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 0.2887 -0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.7751 0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 0.5509 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -0.8107 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 1.4276 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -0.6056 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 1.0543 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.0203 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -2.8201 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 1.6195 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -1.8773 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 3.0950 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.5482 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.0394 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 2.7738 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -2.3814 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -3.8726 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -3.5434 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 1.2253 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 0.2213 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 1.6906 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -0.3172 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 1.1519 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1480 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -3.0902 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -3.3267 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1476 -3.1556 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 1.3327 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 2.6875 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 1.4207 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 2.5415 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 4.1613 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -3.3189 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -2.1237 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -4.7760 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -4.1910 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 1.3727 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4618 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 -1.0996 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 1.5125 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.2721 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 11 28 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 17 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 33 2 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 24892134 > 1.2 > 2 29 48 5 66 87 100 56 1 63 75 24 80 85 39 17 26 76 43 13 103 99 3 44 84 98 40 74 61 91 90 62 38 68 65 50 104 15 22 93 49 53 35 16 23 45 47 7 14 58 106 11 82 57 18 73 102 27 95 32 9 83 46 59 72 89 70 105 34 92 54 30 28 8 25 31 6 37 12 107 67 78 101 19 10 33 42 55 88 97 81 20 96 94 4 52 36 41 71 79 77 21 51 69 60 64 86 > 41 1 -0.33 10 -0.62 11 -0.55 12 0.09 13 0.43 14 0.54 15 0.69 16 0.41 17 0.62 18 0.3 19 0.3 2 -0.19 21 0.29 22 0.19 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 0.12 29 0.19 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.48 8 -0.42 9 -0.62 > 6 > 10 1 10 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 9 10 17 cation 6 20 22 23 25 26 27 rings 6 28 29 30 31 32 33 rings 6 7 8 12 13 14 15 rings 6 9 10 12 13 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017BD2E600000002 > 93.0303 > 50.777 > 10939801 23 18264763428558250656 11963148 33 18409158931030909883 12422481 6 18343300409366698215 12925494 130 18197491836188538833 13140716 1 18340761666946388521 13402501 40 18411982459984462600 14790565 3 18265902530366346844 14955137 171 18342176704362568008 1601671 61 18413105065662198696 16112460 7 17985277266302488081 16728300 4 17752176450327481890 19591789 44 18266458904455084997 1979834 28 18201998828733889258 20028762 73 18056757860900122839 20691752 17 18193298307661600888 20721686 56 18338798905504286467 20775438 99 17616217340315954493 20905425 154 18057322787070554876 21033648 29 17773297119456019280 21792934 111 18335709287622710241 21859007 373 17242722088430718973 23559900 14 18338242574295798727 3298306 158 18343298184447038308 350125 39 18337392754786782205 3680242 22 18335424538741495656 392239 28 18338520712109521434 4093350 32 17131560427722581909 465052 167 18187928421182641136 5104073 3 18337966576104134171 5265222 85 18194411206650431844 5776283 40 18194418899485257988 59755656 215 18413390921173274453 6823239 73 18340489946029986386 > 625.91 12.75 4.44 1.22 7.83 1.28 0.15 -1.77 3.06 -1.15 -0.5 -1.38 0.13 0.82 > 1362.651 > 345.7 > 2 5 10 $$$$