73776811 -OEChem-04192422113D 47 50 0 1 0 0 0 0 0999 V2000 -0.4295 -0.9301 -2.5789 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 1.2509 -2.4801 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 0.1463 -2.1081 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -2.0190 -1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 2.3308 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 3.4175 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 3.0342 1.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -0.1225 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 0.0663 -0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9473 0.1357 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.2510 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -0.9438 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 1.1949 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 1.3011 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -1.0254 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -0.8515 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 0.0694 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.1785 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 2.3890 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 0.1358 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 1.7959 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.3374 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -2.1458 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 1.2024 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -2.4638 2.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -3.2721 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -3.4311 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 1.8535 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 1.7946 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.9653 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.5104 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -1.8284 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.0237 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -0.2707 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -0.8941 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.6712 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 0.5789 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 4.2521 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 3.6453 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.5973 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -2.0770 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 1.2186 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 1.7758 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 0.1627 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -2.5877 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -4.0256 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -4.3080 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 73776811 > 0.8 > 2 1 > 31 1 -0.34 10 -0.12 11 0.14 12 0.06 13 0.03 14 -0.12 15 0.49 18 -0.14 19 0.49 2 -0.34 20 1.02 21 -0.04 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 3 -0.34 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.42 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 19 cation 3 8 16 17 hydrophobe 5 6 7 14 19 21 rings 6 18 22 23 25 26 27 rings 6 5 9 10 13 14 19 rings 6 8 10 11 12 13 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0465BEAB00000002 > 92.8737 > 47.514 > 10863032 1 18263926712044180268 10906281 52 18200329757003338193 10948715 1 17843121398512881228 12035758 1 18340786900416725995 12293681 4 18341889719185104195 12633257 1 18268446770249882819 12788726 201 18341603807027109801 13134695 92 17760935442994820923 13140716 1 18270965764131919336 13544653 18 17901108834418920018 14787075 74 18412259524161966957 14817 1 18121250677467784255 16945 1 18271249322135879261 17980427 26 17690559684808261957 19930381 70 17402616246816616194 20600515 1 17753065069875048634 20691752 17 17977965496001205724 23419403 2 17686031178929285983 23559900 14 17315898130385515086 2748010 2 18128250301587083376 298252 57 17272839918800796541 35225 105 18113901511524651307 376196 1 17556572150240013744 394222 165 17400324907749503021 4340502 62 18117845404490038065 469060 322 17630307856566841942 5845 1 18119838990273814883 6443956 14 17830460840231834211 81228 2 18113914770157655107 9709674 26 18272656706057513172 9981440 41 18058431146220639026 > 513.01 5.92 3.74 1.99 7.22 0.04 0.76 1.03 -1.24 -3.85 -1.92 -0.65 0.51 0.49 > 1145.71 > 273 > 2 5 10 $$$$