50941969 -OEChem-04262404153D 57 58 0 0 0 0 0 0 0999 V2000 -1.1861 -3.7167 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9867 2.6005 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7866 1.7098 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -2.7535 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -0.7063 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 0.1449 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -0.0975 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -0.2520 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -0.4910 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.4921 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 0.0846 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 1.4311 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 1.0633 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -2.0507 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -0.0676 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 1.1455 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 1.7602 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -0.4298 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 0.6408 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 1.6917 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 2.4688 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 0.1164 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8147 1.9090 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 1.1771 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -2.8577 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -4.5762 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -5.4640 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9926 3.8916 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 1.1356 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -1.1729 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -1.3020 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 2.2537 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 1.7212 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 1.3393 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 2.0186 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 1.0397 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 1.0454 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.6603 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 -1.0550 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 1.5570 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 2.2098 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -1.2568 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 0.1999 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 2.5179 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 3.4475 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6996 -0.3312 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -5.1934 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -3.9690 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -6.1355 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -4.8599 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -6.0641 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 3.8315 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 4.5805 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0033 4.2974 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1126 1.2684 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8168 0.0869 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5285 1.6805 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 25 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 50941969 > 1 > 1 8 7 6 14 17 15 18 21 19 16 5 20 11 3 2 10 9 12 4 13 > 38 1 -0.43 10 0.03 11 0.03 12 0.14 13 0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.71 26 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 6 -0.14 7 -0.14 8 -0.18 9 -0.18 > 9 > 7 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 10 15 17 19 21 23 rings 6 11 16 18 20 22 24 rings > 29 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0309501100000001 > 116.194 > 35.522 > 10050765 1 18049443935759712532 10411042 1 17763462116753552415 11007060 377 18342460361055798395 11135609 187 18201719514025618665 11475781 23 17989212529907761964 11823591 26 18411976927903341109 12107183 9 18262791857969627274 13248334 5 17907298750303689367 13540713 5 17679314215488179236 14150023 24 18262230028327059915 14190465 44 18339072821718617632 14790565 3 18339083696306772821 15183329 4 12679459772870910444 15439362 3 18268433425565330911 15927050 60 18411136913805369671 20554085 129 17845076411754535827 21150785 3 14979952571425671168 21424621 283 18342176622505001401 21756936 100 18342733039981782287 22182313 1 17772781422411723742 22224240 67 18410293571749347333 23522609 53 17532108253324922284 23523787 8 15338540645209874357 3411729 13 18267586802023153039 3918712 181 18201432524158868120 4058900 60 18268157461606219521 4073 2 18410296903958439651 4403749 210 18335140899881853185 5028188 123 18263092158436342924 504843 32 18260265266032350975 5171179 24 17342644884133034331 563151 97 18264761083447454741 5758199 1 18343303626624718265 59755656 520 18409161099925402503 6327066 14 18342455915743755765 636775 8 7997971306552613664 77188 2 17329435455097228315 9981440 41 18335431115053831443 > 573.33 19.98 5.09 1.14 22.4 8.56 0 -23.34 -4.61 -10.36 -1.8 0.5 0.3 -0.5 > 1202.369 > 325.4 > 2 5 10 $$$$