50938262 -OEChem-05082419093D 57 60 0 0 0 0 0 0 0999 V2000 0.3361 0.6809 -2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 3.8133 0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 0.3276 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 0.5516 -1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 2.2361 -0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 -1.6776 0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 1.0630 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -0.6096 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 2.1756 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 1.1224 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.8315 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.8213 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.8884 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 2.0176 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 0.4807 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 2.6969 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 0.9980 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 2.1061 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.6812 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -2.2853 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 1.4988 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 1.7802 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 0.5051 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 0.7427 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.0240 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -4.2677 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -3.8708 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -3.4749 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -0.2840 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -5.5401 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2001 -2.5361 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -2.3578 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 -0.4461 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -0.7026 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 2.9189 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 3.8514 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -0.3500 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 3.5631 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 0.5394 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 2.5112 3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.4050 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -1.6870 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 1.6748 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 2.1813 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 0.3427 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 0.8461 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -4.4821 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -3.7730 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -6.2827 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -5.9826 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -5.3537 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -3.2644 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1029 -1.9521 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -3.0565 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -2.8852 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -1.6933 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -3.0874 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 29 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 50938262 > 0.8 > 1 10 45 83 34 74 67 63 51 64 56 80 48 75 18 61 28 84 6 72 17 62 25 21 82 19 93 78 79 29 12 60 31 76 88 13 16 40 68 41 53 90 37 14 86 32 81 39 65 66 91 59 54 11 71 42 26 58 47 35 57 24 27 85 5 55 49 50 43 46 38 70 52 33 3 22 77 69 89 73 15 94 9 44 2 8 30 92 87 20 7 36 4 23 > 44 1 -0.57 10 0.69 11 0.44 12 0.54 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 0.14 31 0.3 32 0.3 37 0.15 38 0.15 39 0.15 4 -0.48 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 5 -0.42 6 -0.66 7 0.12 8 0.44 9 0.09 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 13 19 20 26 27 28 rings 6 14 21 22 23 24 25 rings 6 4 5 7 9 10 12 rings 6 7 9 15 16 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0309419600000001 > 98.2094 > 35.548 > 10074138 170 17548935247911707704 10794284 68 17107071327423750444 11070050 100 17845076523866641632 11443803 9 17460897309147530908 114674 6 18410862074393842867 12293681 25 18116974625398121837 12969540 37 18190744133328331598 12977781 61 18044632240568237205 13561361 72 18192151722754917803 13583140 156 18200018552162843269 14020679 6 16985151838732736184 14863182 85 18335146414103162804 15815584 197 18271515434241874188 17809404 112 18188197715964208581 17909252 39 18264776454218061378 19315092 285 18059283276147753915 19611394 137 17690544305449247554 20028762 73 18126844030562846999 20511986 3 17417796388677006493 20764821 26 17759534652454673823 20775438 99 17902189444649845263 20775530 9 18191592939046133583 21133410 58 17397252215981806943 22907989 373 8064607139427794136 22956985 138 18191580849114213034 23559900 14 18117273649489826012 23572383 38 18261384560199831879 238918 7 18339073916914107890 392239 28 17916859256834699969 4403749 210 18049420823965900800 4616759 239 16537330214621843122 463206 1 17833835967050517795 469060 322 18120637270597253375 59444896 2 16739178000976578404 66674814 147 17474086070928503071 86090 222 18337399325965380763 > 625.99 11.27 6.14 1.82 16.48 7.51 -0.25 3.45 5.3 -5.32 1.88 -0.84 -0.88 2.91 > 1365.435 > 339.6 > 2 5 10 $$$$