46496279 -OEChem-05062404093D 47 49 0 0 0 0 0 0 0999 V2000 7.2388 -0.8874 1.8150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9238 -1.4716 -0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8976 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 1.4460 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -0.0730 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -0.2372 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 0.4683 0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.6794 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.5016 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 0.1050 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -2.0704 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -1.8926 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 0.2306 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -2.6769 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -0.6924 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.3153 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 0.4583 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 0.2131 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0337 1.1330 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0360 -0.2256 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 1.7330 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 1.0979 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0941 2.0176 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 0.3652 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -0.1470 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 2.0002 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 2.3236 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4329 1.6398 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 -2.0944 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 1.1894 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 0.9448 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -2.7456 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -2.4049 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -3.7601 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 1.1565 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 2.2914 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 1.0973 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 2.7192 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2143 -0.1037 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -1.1427 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -1.1584 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0126 2.6890 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 3.3160 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 2.1009 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8207 -2.2734 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5903 -1.5370 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8514 -3.0760 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 46496279 > 1 > 2 41 70 68 7 80 101 15 85 84 27 86 95 69 44 20 4 78 102 64 16 67 81 1 72 98 96 50 51 8 10 97 33 22 88 43 73 89 91 5 93 99 24 58 35 79 32 26 100 28 25 94 77 49 63 65 83 19 60 74 62 71 30 38 13 75 76 92 14 82 11 59 52 56 17 39 40 3 61 6 45 31 90 29 48 57 12 53 9 21 18 42 66 87 46 23 55 54 36 47 34 37 > 44 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.54 16 0.54 17 0.09 18 0.18 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.06 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.37 7 -0.51 8 0.12 9 0.09 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 13 18 19 22 23 26 rings 6 17 20 21 24 27 28 rings 6 8 9 10 11 12 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C57A1700000002 > 100.6216 > 45.678 > 10 15 17458630020990269170 10054150 59 16833452378553390791 10533779 47 15140962798875154928 11146346 142 18049726518822656132 11315181 36 18273216383905361649 11638347 137 16081085953293197664 12082328 90 18273494555619529791 12539765 74 18271815579177566174 13553643 46 17095520699326873357 13617811 41 18411698790639024408 13673619 4 12679464162073954850 14040222 383 18339358668998513755 14117953 113 18261122889897761044 14216079 64 9655579604432196848 14344974 52 17560518521606544264 150020 25 17132117961395026300 15301273 46 13045937997798167090 15461852 350 18202284732059291455 15554971 5 18410571764806372651 1577012 14 18412824664548631191 15840311 113 18040156211063679870 16989713 51 17773591814474929807 1754908 1 15864079771093292129 1754911 235 18412829079242236108 17686467 74 18335137640107592545 1818759 1 11887953263741989813 195137 175 18273221872298897353 20105231 36 15913611683450414479 20157964 124 18186803557138350714 20554085 129 18201430381834564618 21049683 271 18341612637976509105 21150785 3 18343302582498798173 21267235 1 9655580704028136314 21344244 181 13758364366978107668 21585481 151 7925913677558971384 22224240 67 17821729433395313098 24771293 8 18333454239653531405 249057 3 16343696664297518560 33532 11 10807935946866423740 335507 130 18340772628662517207 395649 100 18187926235862471659 397638 26 14706932851964442793 4073 2 18261117357589941515 45377200 153 14836109006024348141 5470011 282 14620792730557526320 5758199 1 18335422357135589843 5937810 71 17703800167804212969 > 566.13 32.77 2.4 1.16 17.33 0.38 -0.1 -14.08 -5.44 0.25 -0.26 -1 -0.09 -3.97 > 1215.372 > 311.3 > 2 5 10 $$$$