53377409 -OEChem-05042416003D 61 64 0 0 0 0 0 0 0999 V2000 1.8370 -3.0436 -0.9100 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5251 1.0578 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -1.0721 0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 1.2842 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 3.0367 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2545 -1.6123 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.6162 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.6994 -0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -0.9806 -0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 2.1685 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 2.0238 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 0.7797 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -0.0853 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 0.3316 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -1.4229 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 0.0940 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8527 0.6309 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0123 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -1.8827 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8516 0.0890 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7681 1.8481 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2736 -0.4516 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -1.5090 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -2.8117 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.4025 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 0.3017 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.4446 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -0.6646 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 1.6882 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 1.8228 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 -0.5300 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 0.7136 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 3.1025 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -2.8533 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 2.8795 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 2.4876 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3766 2.6666 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 2.2764 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 1.0244 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -2.1192 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -2.9298 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8762 0.0313 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2782 0.7425 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4437 -0.9194 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8081 1.6001 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4394 2.6446 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 2.2683 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3593 -0.6017 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8354 -1.4356 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0088 -0.1671 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -3.6260 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.7040 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -1.6081 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 2.5604 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1573 0.7538 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5752 4.1403 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7719 2.4863 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6294 2.8598 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -3.6052 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 -3.1817 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 -2.8155 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 26 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 53377409 > 1 > 2 32 73 62 51 11 34 24 5 35 47 37 78 7 77 61 50 84 23 53 10 39 44 66 18 21 64 17 25 6 85 29 41 22 72 59 54 55 46 42 65 82 12 58 52 79 26 28 43 87 56 75 48 19 67 68 86 74 20 36 38 33 69 31 60 81 9 15 88 49 57 3 14 70 16 27 63 8 83 80 4 45 13 1 71 76 30 40 > 39 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.78 17 0.28 18 0.05 19 -0.15 2 -0.43 23 0.17 24 -0.11 25 0.44 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.08 32 -0.15 33 0.28 34 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.48 8 -0.57 9 -0.49 > 9.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 17 20 21 22 hydrophobe 5 1 8 23 24 25 rings 5 7 10 11 12 13 rings 6 12 13 14 15 18 19 rings 6 27 28 29 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E798100000002 > 120.8286 > 50.834 > 10 15 18333733524180751931 10076449 9 10447926179474009955 10165383 225 18272369788824417055 10580692 12 18410291373095447778 10625338 131 18339918217179574616 10930396 42 17167857595710064101 11374522 155 18336551611449600317 11408170 108 14056991681404714088 11409948 8 18262811765532921475 11966995 178 18343026567459846654 12089408 11 18343017800761428871 13248334 5 18127136260022551598 14118638 360 15697731319547164818 15183329 4 17846784031534272184 15728490 51 18201998859685228327 1577012 14 18342451591281303566 15840311 113 18334014987200975910 15890870 6 18342459261744617340 16087824 20 18341896307998096744 16758388 162 18409439272947761336 16989713 51 17058921363753872631 1818759 1 12973607720713374515 18608769 82 18412262857151345707 19302320 297 18336270119319069236 19315958 150 18342746187357132351 19611394 137 18042134292152558235 20812841 46 18334011658359027074 21033648 29 18200861998599391848 21591340 7 18272927233025943143 21792938 169 17844799309166244894 23576562 1 14979374271749153785 24771293 8 18412548704848070629 24893992 56 17917986209583718635 2851757 15 18336544919657606295 395649 100 18338230583734383415 4073 2 17968659441113105186 4093350 32 16845297090014260095 4197921 191 18410575085660604928 44280117 145 17987513896170364463 445580 126 18130786733173089098 5104073 3 18190747423663599203 59682541 35 18187088369109263809 6204607 403 18060430118358168473 9953998 17 18040719182423411355 9962374 69 12757442682420564923 > 659.26 35.45 3.14 0.94 9.06 0.11 0.2 -19.2 10.28 -6.12 -0.46 0.82 0.21 -0.94 > 1416.766 > 369.6 > 2 5 10 $$$$