70741055 -OEChem-03292407373D 57 60 0 1 0 0 0 0 0999 V2000 3.4648 1.2969 -2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 3.1805 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -1.7297 0.9049 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6868 1.6209 -0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -5.9772 -1.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -3.7580 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2911 -2.9564 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -2.0394 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -4.0774 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -2.8061 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -0.9500 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -0.2127 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -4.9994 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.9356 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -0.6869 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -0.0073 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.1583 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 1.5129 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -0.4616 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 1.8331 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 1.1245 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 2.4591 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 1.3815 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 0.2329 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 1.6823 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 3.0167 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 2.6284 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 2.1335 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 0.3250 -2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 4.1400 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.1489 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -3.5808 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.7115 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -2.6220 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -1.1102 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -4.5574 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -4.7915 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -3.0617 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -2.1652 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -0.2072 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 -1.5849 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -1.5894 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -1.3596 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 2.7361 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 0.3874 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 2.7719 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 -0.1311 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 3.7451 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 2.9481 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 2.5556 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 1.4809 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 0.1336 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 0.7039 -3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -0.6286 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 4.4737 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 3.6946 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 5.0261 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 13 3 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 70741055 > 0.8 > 1 113 97 49 32 95 56 89 80 38 103 93 31 104 22 74 52 85 14 83 12 112 105 73 3 28 44 111 72 4 61 84 96 79 82 34 57 108 68 70 98 106 39 29 27 24 78 86 92 60 36 109 94 20 51 21 77 75 64 35 45 55 17 107 15 11 87 30 99 91 33 66 2 8 50 37 110 71 18 42 102 16 48 19 54 53 13 7 40 69 10 90 25 101 65 47 6 81 76 46 62 23 63 88 100 26 5 59 58 9 43 67 41 > 33 1 -0.36 11 0.41 12 -0.14 13 0.36 14 0.31 15 -0.15 17 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.28 3 -0.81 30 0.28 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.56 6 0.2 7 0.27 8 0.27 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 6 7 8 9 10 rings 6 4 12 14 15 16 17 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04376C3F00000001 > 96.7038 > 45.709 > 10721379 63 18269277855053992353 11488393 25 18263379031047896915 11763715 3 17130698363182333403 12156800 1 16556472029039367902 12160290 23 17543383860388069610 12422481 6 17895453896020227504 131258 43 17840040546074858230 13540713 4 18040720234827523305 140371 6 18195529177756943747 14863182 85 18340481158685199946 15420108 30 18192411164823167488 15475509 8 17403172604928427517 15664445 248 18126288532409319494 15927050 60 18267582597535039242 17909252 39 18265896856809124177 1813 80 17905884778265148499 20642791 13 17762610698998477562 21033648 29 18124305258030391273 21120745 212 17405159426433852654 21304303 282 17981305005178220166 21857420 4 17760921844753367735 22182313 1 17677353666138993665 22393880 68 18340774822847265863 23419403 2 17533469293557667758 23559900 14 18263917736121512779 24771750 20 18261688020655273261 255183 313 17691706883748238691 3103668 31 17617364526471527879 3298306 158 18335427897432158234 38695281 34 18411414050769035722 4017518 198 18341334483568031238 44802255 64 16812133762901743814 46194498 28 18042686092592412047 495365 180 18411410730717533648 5265222 85 17899712442621616380 6443956 14 18193553359450737570 6669772 16 18270965751621167356 > 590.7 9.98 6.72 1.71 15.86 8.62 -0.76 -8.99 -2.8 -9.33 -1.16 -1.05 -0.07 0.98 > 1282.054 > 321.7 > 2 5 10 $$$$