46219204 -OEChem-04262423023D 62 64 0 0 0 0 0 0 0999 V2000 -5.9542 0.7416 -0.9575 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -3.0435 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 0.4618 -2.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0323 0.6119 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.7945 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -2.6308 0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 3.6637 1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 0.5634 -1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 2.3048 -0.8205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -1.2532 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 -0.1648 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -2.0389 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -3.1529 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 1.7000 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 1.5558 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -3.9759 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 2.3140 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.7551 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -3.1745 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.4881 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.2630 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -1.8282 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 2.0863 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.4736 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 4.2092 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -0.1572 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -1.3626 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.5034 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 3.4722 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 -0.6923 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 -0.2478 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -0.5724 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -0.7133 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -0.8496 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -1.9414 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -0.6698 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 0.3319 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -1.3730 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -2.4798 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -2.7194 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -3.8278 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 2.4843 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.1896 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 2.4501 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 1.9209 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -4.4252 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.8013 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.4094 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 0.4409 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -2.8413 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.4775 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -0.8759 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 5.2932 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -0.2993 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -1.6066 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.8246 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 3.9596 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -1.2634 -3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -0.2150 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -0.4662 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 2.9092 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 2.8082 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 19 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 17 1 0 0 0 0 7 25 2 0 0 0 0 8 18 1 0 0 0 0 8 26 2 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 46219204 > 1.6 > 1 40 75 22 4 5 29 10 46 33 54 64 50 62 15 76 43 63 44 53 77 79 24 55 20 23 3 48 27 17 78 9 60 59 42 18 80 69 38 6 30 39 2 74 52 19 71 58 31 7 66 26 36 37 47 21 61 70 45 57 16 11 65 14 73 51 12 13 25 68 34 72 41 32 67 49 28 56 8 35 > 45 1 1.45 11 0.27 14 0.41 15 0.41 16 0.06 17 0.17 18 0.17 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.01 32 -0.15 33 -0.15 4 -0.65 48 0.15 49 0.15 5 -0.81 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.42 62 0.42 7 -0.62 8 -0.62 9 -0.98 > 13 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 4 10 12 13 16 hydrophobe 6 22 27 28 31 32 33 rings 6 7 17 20 23 25 29 rings 6 8 18 21 24 26 30 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C13FC400000001 > 62.3195 > 60.915 > 10816530 23 16411792838378898568 11170278 133 17402054392496652341 11828532 37 18339930440435030631 11966995 178 18201433667811450129 12156800 1 17911803471228370662 12788726 201 18338802217029644584 13947947 73 15912501099518177269 14114211 68 18041293079494550814 15264996 154 18117271454820138187 16992727 255 17968666055141253332 19319366 153 17822276994681438674 20764821 26 18051401877936499593 24941158 1 15984519145476015136 3298306 158 18335975437512601675 354706 35 17477175689822513549 4066623 53 18200033915761624662 437795 70 18060149712373905852 46194498 28 17551808335966426386 484985 159 15261200881505677038 513532 50 17774991415055680458 54131252 126 17610605429026935085 > 640.46 13.27 4.65 2.76 11.06 0.5 1.15 2.5 9.87 0.49 -2.45 -3.95 -0.66 0.76 > 1330.289 > 365.7 > 2 5 10 $$$$