11330946 -OEChem-04252416333D 74 77 0 1 0 0 0 0 0999 V2000 -7.4183 -1.7009 -3.4802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 3.3736 -0.3313 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 5.7824 -0.2888 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -4.8901 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.2784 2.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 -1.7561 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7680 0.8013 -2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 0.2892 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -1.4292 1.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -0.7689 -0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 -2.7835 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.9906 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.3703 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 0.3440 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 0.7460 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -1.9404 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -3.3778 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -2.8758 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 1.1266 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 2.0467 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.4725 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -3.6082 0.0928 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2388 -2.6275 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -3.2141 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 -1.8108 -0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4765 1.7451 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 1.2657 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 2.9165 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 2.4368 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 -1.4063 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 2.5045 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 2.0251 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 4.1788 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 3.6990 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 -0.8986 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 2.6446 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 4.5701 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -0.0389 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -1.1990 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -0.7232 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -1.3282 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2255 -0.8522 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7093 -1.1547 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -3.4106 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -2.0837 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -4.4720 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -3.0640 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -3.1434 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -3.9213 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -2.5360 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -2.3034 3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -3.6793 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -2.4867 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -3.9622 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -3.2848 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -1.0630 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.6464 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 0.7885 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 2.6268 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 1.7695 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -0.9017 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 -2.1121 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -1.4277 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 2.9866 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 2.1331 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 4.8573 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 4.0038 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -5.1231 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.3997 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -1.3338 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 -0.4886 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 -0.7174 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7814 -1.2521 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 1.6885 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 22 1 0 0 0 0 4 68 1 0 0 0 0 5 21 2 0 0 0 0 6 25 1 0 0 0 0 6 69 1 0 0 0 0 7 38 1 0 0 0 0 7 74 1 0 0 0 0 8 38 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 10 35 1 0 0 0 0 10 61 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 23 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 58 1 0 0 0 0 28 33 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 60 1 0 0 0 0 30 38 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 64 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 40 71 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > 11330946 > 1.2 > 1 19 39 28 45 31 44 49 16 47 8 50 40 42 6 36 38 24 41 32 46 7 12 35 14 5 30 23 33 20 4 43 26 2 34 22 15 27 25 29 48 13 17 37 21 9 10 3 18 11 > 58 1 -0.18 10 -0.55 11 0.26 12 -0.2 13 -0.24 14 -0.05 15 -0.05 16 -0.11 19 0.05 2 -0.19 20 0.05 21 0.71 22 0.42 23 -0.29 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 0.06 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.12 36 0.19 37 0.19 38 0.66 39 -0.15 4 -0.68 40 -0.15 41 0.18 42 -0.15 43 -0.15 45 0.15 5 -0.57 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.15 74 0.5 8 -0.57 9 0.05 > 12 > 15 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 3 11 17 18 hydrophobe 3 7 8 38 anion 5 9 12 13 14 15 rings 6 19 26 27 31 32 36 rings 6 20 28 29 33 34 37 rings 6 35 39 40 41 42 43 rings > 43 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 00ACE58200000001 > 116.9623 > 76.184 > 10290309 65 17543649968257410692 10675989 125 18408882970781047226 12107698 1 18412543176238606598 12857493 111 18410572890320588312 13617811 41 18334577975303038284 13911987 19 18118410780794273533 14068700 675 18339634560084520787 14347332 77 18340769256200871956 14790565 3 17400090673604026848 15276724 80 18339930299064703703 15324884 4 17905614659002530176 15361156 5 18336557001828014361 22311459 1 18410575063706103922 23559900 14 18263088863199251274 350125 39 18264220122714200312 4066623 53 18411128139365531909 59755656 215 18409168827003844098 70251023 43 18339357453760048355 > 832.93 17.78 6.11 2.04 5.5 4.58 0.68 -8.7 12.63 -1.07 -0.37 2.38 -0.83 -0.91 > 1794.286 > 462 > 2 5 10 $$$$