70687498 -OEChem-04182419303D 55 57 0 1 0 0 0 0 0999 V2000 4.7260 2.4830 -0.3938 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.8645 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -3.6632 -0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -3.6027 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 1.0828 0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 2.3020 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 2.9134 -1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -0.9726 0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 0.7188 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 0.4303 -0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -2.6651 0.7542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -1.8072 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 3.5956 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 -2.4128 -0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3513 -1.7357 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4021 -2.5255 -0.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6464 -1.2218 0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0718 -0.0797 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -1.4405 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.3283 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.3769 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -0.5930 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 1.7369 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 0.2017 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 2.5944 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.7539 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 4.0004 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 -0.5229 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 4.8504 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -1.7709 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.4486 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -2.6892 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -1.3356 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.3286 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 0.1337 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -4.0696 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -3.6126 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.9406 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.6883 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 2.2501 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -0.3695 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 1.1542 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 2.1198 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 2.6810 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -3.7135 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 4.4923 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 3.9339 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 0.0498 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -1.5094 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 -0.6643 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 4.4008 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 5.8495 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 4.9612 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 3.8597 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 3.4399 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 26 2 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70687498 > 1 > 1 155 66 151 99 34 30 86 33 140 89 113 124 50 104 64 83 70 72 120 90 117 111 133 52 106 41 81 39 154 76 55 24 26 141 91 49 114 23 38 82 80 48 125 59 127 158 122 63 96 110 29 142 57 126 88 78 61 47 25 95 45 123 28 93 101 143 37 147 121 97 9 40 22 153 94 157 36 42 44 144 138 131 27 92 148 68 53 112 84 51 119 100 62 15 108 46 65 103 98 67 116 135 150 115 136 145 2 118 149 132 58 87 77 31 69 16 85 109 35 56 71 4 17 159 105 11 10 21 130 73 20 139 146 152 75 32 137 6 19 60 128 74 8 54 156 129 79 14 18 43 12 102 134 107 7 3 5 13 > 31 1 1.62 10 -0.84 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 24 0.37 26 0.47 3 -0.68 36 0.4 37 0.4 38 0.15 4 -0.68 45 0.15 5 -0.46 54 0.42 55 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 10 > 15 1 13 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 22 cation 3 11 12 26 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 11 12 19 21 22 26 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 04369B0A00000001 > 61.2908 > 76.395 > 1100329 8 17979077080887546128 11513181 2 18200599077132521981 12403260 363 18266731386092433979 12788726 201 18339349774468812163 12925494 130 18410572864313635113 14251764 38 18340207367072516389 14790565 3 18194125110362295729 15289351 153 18413102876120720232 15961568 22 18113898290484205044 17844677 252 18339366236529824523 18681886 176 18270675356330458698 21315763 129 18267580217437439494 21315764 268 18115582647929697447 23559900 14 18338232661817890466 245318 6 17315934427112521188 3298306 158 18269274741376535572 34797466 226 18131077043029189055 3493558 16 18410297973400099476 5104073 3 18113902662565629747 59755656 215 18337107976964455301 6086070 43 17536853508443182623 9709674 26 18268996380040865111 9981440 41 18116434941472317010 > 535.55 12.92 5.68 1.06 1.69 4.68 -0.09 6.76 -3 1.98 1.24 -0.27 0.26 -1.13 > 1105.739 > 310 > 2 5 10 $$$$