57357424 -OEChem-03282421343D 53 53 0 1 0 0 0 0 0999 V2000 1.9626 -1.4818 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 0.5546 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 1.8457 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 0.8618 -2.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -2.0317 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 -1.2780 0.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0789 0.2365 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -1.4720 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -2.0275 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 0.8316 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -2.1080 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 0.5161 -1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3595 1.7790 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7438 -1.4212 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -0.1562 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 0.8996 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 1.3128 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -3.5617 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 2.8257 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -2.7747 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 1.4086 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 1.4488 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 1.8620 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 1.9300 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -3.0824 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 -1.7107 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 0.4653 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 0.7536 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -0.4286 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -2.3979 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -2.6819 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -1.0299 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9811 -0.1764 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 2.2517 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -2.0038 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 0.4146 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 0.5258 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 1.2656 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -3.6614 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -4.1103 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -4.0751 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 2.4782 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 3.1358 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 3.7265 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -2.8041 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -3.5534 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -2.9846 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 0.0077 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 1.3772 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 1.5012 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 2.2365 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 2.3575 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 0.3331 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 3 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 3 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 57357424 > 1 > 1 107 31 118 38 75 53 78 25 108 63 42 8 131 12 116 124 129 50 121 76 71 122 57 82 117 89 130 113 41 91 23 109 21 93 133 33 125 67 87 39 64 86 80 47 59 105 58 110 52 100 120 74 45 44 104 135 7 126 29 114 106 26 97 60 132 119 115 90 83 84 49 102 94 99 19 72 5 32 9 54 70 88 11 92 43 14 68 40 111 77 48 69 13 55 46 27 134 85 61 101 128 20 51 36 98 103 123 22 62 30 66 95 3 6 34 17 35 79 15 81 2 73 4 127 28 65 24 96 18 56 112 37 16 10 > 33 1 -0.56 10 -0.14 11 -0.14 12 0.41 13 0.06 14 -0.15 15 -0.29 16 -0.15 17 -0.15 18 0.14 2 -0.65 20 0.28 21 0.66 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.99 48 0.36 49 0.36 5 0.14 50 0.15 51 0.15 52 0.15 53 0.5 6 0.28 7 0.14 8 -0.29 > 9 > 10 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 9 hydrophobe 3 2 3 21 anion 6 10 16 17 22 23 24 rings > 24 > 4 > 0 > 0 > 2 > 0 > 1 > 1 > 036B347000000001 > 53.9595 > 50.804 > 105312 117 18201441432215574750 12107183 9 18042945646204165898 12390115 104 18336553805871231410 12633257 1 17895185658301313828 12788726 201 18196068153567629911 12978246 48 18261111880725968989 13103583 49 12324510996500643694 13590594 115 17830451679372248082 14251764 30 11891594807978176056 14251764 38 18054503883764943128 14251764 75 18198066863701084561 14713325 29 18268717297118078819 14950920 106 14634859873269387844 15163728 17 18410301341213473062 21033650 10 18117858787818862870 21401589 2 18260833738558750155 21864079 5 18194394494905529413 23559900 14 18059293150515743166 2838139 119 18272080609177842696 3459 83 18200600181598603150 38570 142 17916325869373259777 4098825 35 17775297048943895687 445580 125 18409450284932638814 469060 322 17386292107617472819 6299153 45 18261659391051864922 633830 44 18128535960368154351 7288768 16 18335430053959603899 7808743 9 18410290345611547739 > 471.32 13.07 3.64 1.91 4.71 1.8 -0.21 -12.87 0.22 -0.81 0.4 -0.86 0.05 -0.6 > 946.202 > 277.1 > 2 5 10 $$$$