2936641 -OEChem-03282421513D 54 56 0 1 0 0 0 0 0999 V2000 -0.3961 0.4142 -1.0429 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -3.6838 -0.9269 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 2.9792 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -3.4055 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -2.2159 0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -2.1799 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -1.0487 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 2.1297 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3478 0.7238 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 2.7626 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 0.2548 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.1535 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 2.6122 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -1.0720 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 4.1698 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 1.8921 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.1281 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -2.2389 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -2.2276 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -4.6048 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 -0.8670 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.5629 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -5.7684 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 1.0153 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 1.4393 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 2.3437 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 2.7678 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 3.2199 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 2.0740 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 0.7455 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 0.0273 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 2.8679 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 3.2131 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.8593 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 4.6190 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 4.8323 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 4.1524 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 2.4044 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 0.9484 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 1.6657 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -3.0928 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -4.5003 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -4.7748 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -0.2501 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -1.2066 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.5174 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -5.6024 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -5.8716 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -6.7035 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 0.3428 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 1.0994 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 2.6961 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3214 3.4504 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 4.2544 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 2936641 > 1 > 1 83 16 36 53 85 32 70 13 67 58 26 50 81 52 84 25 42 23 77 76 31 78 68 60 79 15 12 33 38 9 71 72 55 46 82 69 61 75 59 18 37 48 80 2 57 56 74 40 39 19 54 43 47 30 35 63 73 14 17 44 45 8 5 64 29 66 49 28 41 7 22 6 4 65 27 34 20 21 10 11 62 51 24 3 > 31 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.44 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.43 41 0.37 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 > 9.8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 22 24 25 26 27 28 rings 6 3 8 9 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 002CCF4100000001 > 74.6566 > 45.77 > 12107183 9 18338507556882948842 12166972 35 18054500306541741531 12390115 104 18266746968328892124 12422481 6 18115007637861382016 12788726 201 17980186801826956627 13140716 1 18409161113142853926 13757389 114 17902807580374328140 14466204 15 18339077215322676288 14790565 3 18264208183264253820 15081414 286 18051412864183696199 15420108 30 18411409640101704286 15475509 8 17699585644828604078 15664445 248 18127138481147838814 20642791 268 18198047106418538258 20642791 35 18339646629612984118 20739085 24 18186802474394986284 21033648 144 18261949662169447309 21033650 10 17910139106607227820 21796203 349 17475834989736586811 235170 7 12750655298616421465 283562 15 18123182674360000983 4058900 60 18334576875838551930 469060 322 17904782312042894723 5104073 3 18334019354876858553 563151 97 18337099189550915279 57724786 102 18199760137434893033 581034 39 18188496898706348908 636775 72 17766557233659856944 7808743 9 18270964651983185785 79837 15 18047473610490020178 9981440 41 18263928898541172259 > 556.36 12.5 7.09 1.1 3.2 8.18 0.2 -16.33 2.52 -3.88 1.15 1.13 -0.19 -2.15 > 1147.216 > 321.9 > 2 5 10 $$$$