70269937 -OEChem-04242406273D 62 62 0 1 0 0 0 0 0999 V2000 4.2900 -2.1747 -1.9893 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -0.4436 0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -0.2034 2.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 1.8454 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 2.7916 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -2.3182 0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 0.8357 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -4.0607 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3352 -2.7622 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7116 -4.6433 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -1.5909 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 -3.8802 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 0.6244 0.5851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3887 1.9407 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -4.9878 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 0.3683 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 0.7012 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5084 2.4547 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -0.5998 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -0.6179 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 1.8971 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 3.3100 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 2.0741 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 3.7849 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 2.5488 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 3.4042 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -3.2334 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 2.9348 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 -4.8201 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -2.9734 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -1.3280 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -1.8825 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -3.9572 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -5.5638 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -3.1987 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -4.8419 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -3.4935 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 0.6682 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 1.8131 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 2.7107 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -1.5097 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 -3.0520 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -5.6383 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -4.0888 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -5.5128 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.6956 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 1.2942 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -1.4406 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -0.7255 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.1872 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -0.4807 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 3.6115 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.4071 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 4.4503 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 2.2520 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 3.7735 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -3.3538 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -2.8241 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -4.2226 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 2.7681 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 3.8781 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 2.9708 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > 70269937 > 1.2 > 1 137 49 96 72 129 74 76 112 21 30 139 51 102 121 60 84 40 53 99 54 130 69 97 123 44 66 10 50 109 67 26 85 104 134 133 125 142 73 35 78 126 79 83 107 91 63 140 98 118 20 105 77 87 103 113 19 108 31 38 106 56 122 75 93 61 120 27 110 9 16 45 81 8 5 92 23 22 141 29 80 132 138 37 36 127 114 70 62 68 41 65 4 46 115 131 89 34 48 136 116 25 28 82 119 100 17 90 117 7 135 39 52 128 47 11 94 101 43 13 15 124 64 71 111 59 58 86 88 95 18 55 14 32 12 24 42 2 6 33 57 3 > 31 1 -0.46 11 0.28 13 0.34 14 0.14 16 0.57 17 0.36 18 -0.14 2 -0.56 20 0.23 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.23 28 0.28 3 -0.57 4 -0.43 41 0.36 42 0.36 47 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.99 7 -0.73 9 0.27 > 15 > 10 1 12 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 6 18 22 23 24 25 26 rings > 28 > 2 > 2 > 0 > 0 > 0 > 1 > 2 > 04303BF100000001 > 52.457 > 50.751 > 10974685 15 18193296280685035478 11045515 52 17830450944568934433 11488393 25 17759249488216353937 12553582 1 17905597058195467531 12788726 201 18191288584699438299 13773456 30 18343013355533574692 15463212 79 18260819410674503257 15775530 1 17840841260858866897 21285901 2 18199755898043962151 21344244 181 18130222645649011543 23227448 37 18334573564008148021 23559900 14 18200878366698690120 26353 1 17905327682330851053 3298306 158 18048883987666450343 340366 18 18263373507840954828 4280585 95 17761761167378396432 6608658 132 17468775429761180948 6669772 16 18269547239475880854 7399639 24 17839733009046463744 > 546.64 10.37 7.64 1.68 4.19 8.39 0.39 -11.86 3.84 -2.17 1.15 0.37 0.56 2.95 > 1068.198 > 331.2 > 2 5 10 $$$$