71219156 -OEChem-04252421093D 78 80 0 1 0 0 0 0 0999 V2000 -7.1768 -1.2267 1.3989 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 3.2649 1.1792 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4995 -1.9320 -1.4268 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 1.8445 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -2.8624 1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -2.8117 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -1.3647 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -1.5988 1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -0.4630 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 0.9910 -0.1849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5413 -1.5691 -0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1150 -0.2248 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 0.7343 0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9633 -0.5476 -0.5036 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4574 2.3028 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -1.7379 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 -2.8048 0.2371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4705 3.0611 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1166 2.8296 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 2.5468 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 -1.5555 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 2.3776 -0.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4151 -0.8331 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -2.9969 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 0.9073 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 2.8025 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 4.6058 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.1654 -0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7392 3.1748 -2.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.9187 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -0.4725 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -0.9239 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.3244 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 -0.6043 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 -1.0100 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7946 -0.7647 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8714 -0.7298 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 1.1352 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -0.3056 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -0.0287 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 0.6790 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -0.4294 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 3.0903 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 2.1841 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -3.7124 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 3.9158 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 2.4360 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 3.0163 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 1.4771 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.3201 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 -2.5303 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -0.8194 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 2.3809 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5040 -0.9879 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0741 -0.0056 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 -1.7355 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -3.9350 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -3.0953 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 0.8559 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.6243 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 1.7553 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 3.3483 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 5.0168 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 4.9389 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 5.0717 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 1.8983 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 0.1475 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 2.6673 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 4.1645 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 3.2988 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -2.9000 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.0671 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -1.6406 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.4481 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.0362 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -1.1863 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 -0.4186 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6423 -0.0043 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 26 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 66 1 0 0 0 0 5 17 1 0 0 0 0 5 71 1 0 0 0 0 6 16 2 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 30 2 0 0 0 0 9 34 1 0 0 0 0 9 36 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 34 35 2 0 0 0 0 35 76 1 0 0 0 0 36 37 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 M END > 71219156 > 1 > 1 29 26 42 33 16 39 17 30 9 35 38 8 40 31 2 27 34 41 20 44 18 12 6 13 28 14 36 5 23 25 19 37 24 32 10 22 21 43 4 11 15 7 3 > 29 1 -0.08 11 0.06 13 0.28 14 0.06 16 0.45 17 0.28 2 -0.34 24 0.06 26 0.34 28 0.42 3 -0.34 30 0.66 31 -0.28 32 0.14 33 -0.1 34 0.18 35 -0.11 36 0.2 37 0.52 4 -0.68 5 -0.68 6 -0.57 66 0.4 7 -0.43 71 0.4 75 0.15 76 0.15 8 -0.57 9 -0.57 > 6.6 > 10 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 34 35 36 rings 6 10 11 12 13 14 16 rings > 37 > 8 > 0 > 1 > 0 > 0 > 1 > 4 > 043EB7D400000001 > 104.0568 > 50.751 > 12107698 1 18341050731863151126 12166972 35 17822017493152838334 12422481 6 17702684146152910153 12516196 113 18409731742877582587 12677640 9 17910676789210296663 12717326 120 16083634797778476875 13140716 1 18122625226427919152 13402501 40 18334860541237923570 13560911 43 18186517692710234664 13782708 43 17460046282784118667 13811026 1 18335416868151359896 14068700 675 18060137648528274121 14725015 67 18410003326554705664 14840074 17 18202283610967455759 14955137 171 18337961202698794921 15328829 1 17703220837013679879 15351339 4 18187919534800120457 15419008 47 17894907439147288053 15483637 11 18193841427218857664 15927050 60 17764595712623532660 15968369 153 18058148584100439216 16090146 7 13623527927100992617 17492 89 18050568448213023794 17852330 134 18338779158621442189 17852330 31 18193582132745527315 20721686 56 18410013260508086731 221357 26 18410857634189021014 23559900 14 17822291336600261559 25019877 29 17489874825531748631 350125 39 18338801113692333520 394071 54 18271818942490074299 437795 51 18260828237054147491 463206 1 18268988859689597966 469060 322 17677627383909356396 5265222 85 17179984332206134156 58083652 198 18410854374213709761 6004065 56 18339923835228477019 > 716.42 18.06 4.56 1.55 19.12 4.06 0.24 -12.49 1.3 -2.33 -0.57 1.76 0.07 -0.25 > 1462.255 > 417.9 > 2 5 10 $$$$