60193174 -OEChem-04252415083D 55 58 0 1 0 0 0 0 0999 V2000 -5.6161 -3.0355 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 2.6763 1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 0.3237 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 1.8201 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -2.1435 -0.4877 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 0.1914 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2130 0.5336 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6357 0.6994 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 -1.2809 0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8333 1.9886 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.5440 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -1.8209 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 -1.6662 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 2.8241 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -0.2984 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -2.7879 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 4.1668 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -1.2763 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -2.5194 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 5.1672 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -0.9986 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -0.7651 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -0.4871 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 0.0437 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -0.7458 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 0.3158 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -0.4735 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 0.0573 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 0.0352 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 0.8077 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 0.6732 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 0.8692 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -0.0025 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 -1.4762 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 2.1766 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 2.8422 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -3.0922 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -1.0776 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 -1.5208 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.6610 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -3.7708 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 4.0680 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 4.5185 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -3.2933 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 -3.2593 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 5.2950 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 6.1445 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 4.8609 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 0.2510 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -1.1593 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 0.7295 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.6981 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9817 0.3075 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 0.6467 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9532 -1.0353 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 3 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60193174 > 0.8 > 1 6 4 3 5 7 2 > 35 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.28 14 0.57 15 -0.15 16 -0.15 17 0.06 18 0.07 19 -0.15 2 -0.57 21 -0.07 22 -0.07 23 0.07 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 37 0.4 4 -0.66 40 0.15 41 0.15 44 0.15 45 0.4 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 7 0.44 9 0.37 > 5 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 18 19 rings 6 23 24 25 26 27 28 rings 6 5 6 7 9 11 12 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396799600000001 > 86.8155 > 56.055 > 10076449 9 18334290986352918415 100830 39 18411697643971828948 10290309 65 18272371915113758686 10411042 1 18123467448119761703 10670039 82 18341611482687750216 11059845 2 17615941354813661992 11315181 36 16950281836300308463 12107183 9 17614552649894727946 12166972 35 17604434114471145436 12236239 1 17821442453009039586 12596602 18 17676481744490771818 12788726 201 18334288760367986411 13073987 5 18335983082850229458 13631057 29 17968095361082254979 13974486 27 18270686493508295796 14856354 85 18263365943940251615 15183329 4 17989486304192804690 15419008 47 18131350825988751504 155225 5 18268427924292927892 17093844 174 9799690385491974542 18336668 15 18114181960115285925 18608769 82 18341054107370296842 19611394 137 18044386143163602875 20721686 56 18266734856420669553 20771845 165 18129953269395259750 20771845 35 17689159328840917339 21033650 10 18192173541805420622 22122407 14 16081660984763016708 22956985 138 17322408446335216987 23523788 1 12245997285787498565 23559900 14 17774716550402858346 24771293 8 18201444628531222401 25019877 29 16988573454472883519 445580 37 18410016525110545076 469060 322 18338538386179175539 48014 12 18187654570274457140 508706 21 18271515404124296896 5104073 3 18337111146624206274 5372103 7 17026259022252154861 57527585 21 17839715124918694533 58902169 19 12823293525283495154 9981440 41 18263081012020503747 > 569.24 19.1 4.26 1.24 47.13 6.07 0.14 -2.87 0.55 -8.13 0.27 -0.43 -0.11 1.71 > 1228.94 > 312 > 2 5 10 $$$$