46889692 -OEChem-04162418393D 72 75 0 1 0 0 0 0 0999 V2000 -0.5787 1.9345 1.9479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -1.9088 -2.6730 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 0.2371 -3.0228 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -0.6606 -1.8112 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 2.0869 2.9165 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 2.3060 2.3381 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 3.2030 1.1260 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 -0.9357 -2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0481 2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -0.0402 0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.6759 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -1.4836 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 0.5794 -0.9317 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2639 1.4629 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2334 0.7477 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 -0.7114 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4861 0.1982 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 -0.4954 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 -0.4059 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -2.4620 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.5712 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.2223 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.0744 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -1.9804 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -1.3579 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 -1.9778 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -3.7806 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -2.8389 2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.2278 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -0.1824 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -1.5294 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -1.4085 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 0.8213 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -0.5257 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.6496 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 2.0522 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 1.3577 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -0.7082 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 2.0783 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 3.0066 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 2.3122 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 3.1367 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 1.2495 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 2.3473 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8016 1.8333 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0113 1.4446 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7375 -0.0680 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -0.9738 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 -1.6467 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 -0.3532 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 1.0354 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.0776 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9850 -1.3564 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 1.5904 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -3.0089 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 -1.6078 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -4.3037 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -3.7150 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -4.4557 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -2.0292 3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -3.1185 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -3.6957 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -0.0342 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -2.4356 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.3276 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 -1.2740 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -0.5691 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 1.4324 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 0.7384 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 3.6580 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 2.4158 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.8800 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 18 1 0 0 0 0 8 56 1 0 0 0 0 9 24 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 55 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 42 2 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > 46889692 > 1.2 > 1 40 53 70 32 3 56 9 39 61 73 67 37 22 78 75 31 63 41 6 72 38 25 19 8 65 71 59 20 17 26 55 64 77 76 43 62 66 45 54 34 52 47 24 12 35 30 46 58 48 69 15 74 10 44 50 42 28 36 49 16 60 68 13 51 11 29 18 27 5 33 14 7 57 23 2 4 21 > 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 18 0.28 19 0.41 2 -0.34 20 0.2 21 -0.15 23 0.12 24 0.57 25 -0.14 26 0.16 3 -0.34 30 -0.15 31 -0.15 32 0.3 33 -0.14 34 -0.14 35 -0.15 36 0.18 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 54 0.15 55 0.15 56 0.4 6 -0.34 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 8 -0.68 9 -0.57 > 10.2 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 19 cation 3 20 27 28 hydrophobe 6 10 13 14 15 16 17 rings 6 11 19 21 22 23 26 rings 6 25 30 31 33 34 35 rings 6 29 36 37 40 41 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADC00000001 > 154.2466 > 45.671 > 10006869 2 18263910077635830083 10165383 225 18408045117920816386 10290309 65 17822849767795303803 10581848 31 18041005063757129301 10673678 19 17024050278809773742 10675989 125 18270395134698508009 11093857 51 18114474417956524526 11112241 14 17556840722776018305 12107698 1 17561089073071661856 12156800 1 12581384555807805392 12422481 6 17969763328468569329 12741549 16 16701457841567381586 12788726 201 17095520660856503932 13617811 41 18040154011033466868 13782708 43 13829838154790802711 14020679 6 17167865305239339915 14040222 383 17313395565181128795 14114211 68 17822589226288415186 14840074 17 18410570665907025799 15183329 4 12319739176577256739 15264996 19 17983316840938226352 15324884 4 18122925367454441554 15328829 1 18273219695087815329 15439362 3 17608392433831104620 15840311 113 18131355220009203265 16728300 4 13828183213391606932 20642791 35 18411136948037299331 21033648 29 18339079423172743514 23559900 14 18336836376027367847 24771293 8 18337379564873735281 24771750 20 17388283361629491869 2818148 4 17910966738315212154 394071 54 18411132558929168481 4093350 32 17775567545915164373 57527306 92 17022913371835155380 77296 10 17488453251865654565 > 795.89 17.27 3.54 2.66 25.59 0.19 -0.21 -1.15 -2.56 -3.38 0.82 -3.21 -0.75 1.44 > 1712.694 > 443.4 > 2 5 10 $$$$