2800498 -OEChem-09192602203D 46 47 0 0 0 0 0 0 0999 V2000 4.4914 -2.9912 1.4173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 1.9131 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -2.7728 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -0.6634 -2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -0.3685 -1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 2.0128 0.9745 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1771 3.0690 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 0.0421 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.2417 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 2.0229 0.4075 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0229 0.1553 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 -0.9786 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 1.3985 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -0.4313 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 0.7716 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -1.5988 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 0.8064 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 -0.8668 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 1.5101 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -0.4677 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -1.5637 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 0.3775 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -0.3610 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -2.3255 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 2.6302 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.2032 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 2.6965 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -3.5717 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 0.5002 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8192 -1.7388 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 2.4715 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -0.3582 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 0.4643 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -2.3039 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -3.0856 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -2.6488 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 2.5506 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 3.5266 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 2.7878 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -0.0898 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 2.5561 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 3.7512 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 2.4424 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -4.4592 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -3.0291 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -3.8965 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 40 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 17 23 2 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 2800498 > 1 > 1 16 20 8 4 5 18 10 17 13 19 7 3 14 6 9 15 22 21 12 11 2 > 34 1 -0.18 10 0.91 11 0.12 12 -0.14 13 -0.14 14 0.09 15 0.08 16 0.08 17 0.13 18 -0.15 19 -0.15 2 -0.36 20 0.54 21 0.18 22 -0.15 23 -0.15 24 0.14 25 0.14 26 0.69 27 0.28 28 0.28 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.37 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 -0.49 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 6 11 12 13 18 19 22 rings 6 14 15 16 17 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 002ABB7200000001 > 133.5674 > 55.985 > 10670039 82 16629980857892686344 10835480 77 18409725132991609205 12107183 9 17975694987673677833 12596602 18 18334856104584180121 12892183 10 18408040719019743725 13533116 47 18186805755681545611 13583140 156 18272932752311690795 13785724 45 17981328885323551350 14211702 104 17604727667735052539 14341114 176 18408327679060081425 14790565 3 18120096341100199700 15475509 35 16661190448745592466 15475509 84 18199461057371795472 16992610 120 18117290362416071332 17844677 252 18339368457270568377 1813 80 16443349758361861151 19377110 9 18272080647827286823 1979834 28 18130219351108999338 20157964 124 18341332215318799117 20715895 44 17911523086983741817 20739085 24 18335421240860902420 21033648 29 17344610557879149699 21315764 268 18261670390131222229 21756936 100 18057598983516673316 21859007 373 17459740420898594973 23559900 14 18269847410920407007 239999 70 18201447934754148790 312425 54 17894631439989765211 3178227 256 18334570240710217858 3411729 13 18409168835751962698 3633792 109 18114450177661797863 4073 2 17968384549244950211 4144715 1 18337402539323266737 5104073 3 18336558140305311753 8272917 22 18412827971499349974 > 527.94 15.39 3.55 1.22 15.87 0.25 -0.46 -2.29 6 -4.2 0.28 -0.55 0.55 0.23 > 1118.75 > 297 > 2 5 10 $$$$