133254 -OEChem-04192409113D 71 73 0 1 0 0 0 0 0999 V2000 -5.5285 -2.3478 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 4.7965 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -1.9457 -2.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 0.5318 -0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1311 0.8785 -0.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3800 -0.9620 -0.4021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7846 1.4846 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 2.3468 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -0.0499 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.9707 -0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2925 -1.8852 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 3.2896 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 -1.5145 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9295 -1.3907 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 3.3997 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.8597 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -1.3094 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -2.1661 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -2.2473 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -1.6972 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -2.5799 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -1.4343 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -3.0898 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -3.7847 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.1765 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.8988 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 2.1644 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 3.2034 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 4.4759 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 0.6922 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 0.7320 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -1.0929 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 1.2930 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.2813 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 2.5796 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 2.5218 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 0.1080 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 0.1872 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 3.5646 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -1.8585 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -2.9309 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 3.2028 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 4.3268 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -1.7030 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 3.1799 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 2.9041 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -3.2701 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.9449 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -2.6091 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.6243 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 5.0524 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -1.8252 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -1.1435 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -2.2894 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -3.9993 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -2.3451 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -3.3399 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -4.6278 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -3.5155 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 -4.1367 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -0.4370 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.2545 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 1.1648 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 0.4789 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 2.5886 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 1.9069 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 2.7899 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 3.4500 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 4.2699 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 4.9325 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 5.2041 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 133254 > 1 > 1 88 95 89 18 37 85 63 76 41 107 93 99 66 20 75 71 86 34 106 55 54 103 104 74 47 45 39 101 87 100 72 81 43 94 70 48 78 53 83 61 57 65 60 64 17 58 52 69 92 108 44 79 96 109 27 82 42 105 98 28 13 73 77 3 36 26 80 67 91 22 24 30 19 23 35 90 49 33 84 102 8 50 16 25 40 5 21 29 15 51 14 10 6 59 7 62 9 97 12 4 38 56 11 32 2 46 68 31 > 19 1 -0.68 13 0.28 14 -0.14 15 0.28 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 0.14 3 -0.53 47 0.4 48 0.15 49 0.15 50 0.15 51 0.4 54 0.45 6 0.14 > 9.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 donor 3 21 22 25 hydrophobe 3 21 23 24 hydrophobe 3 26 27 28 hydrophobe 6 14 16 17 18 19 20 rings 6 4 5 6 9 11 13 rings 6 4 5 7 8 10 12 rings > 29 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0002088600000001 > 69.6448 > 61.314 > 10319926 262 18120643639797214266 10871710 139 18125714828099979726 11135609 201 18195235844839382008 12107183 9 17180521477937921475 12403259 118 18267849610903495674 12925494 130 18265889151401022185 13583140 156 17827060827929532158 13965767 371 16311347593821683133 14040221 97 18040714817814103556 14251764 38 18267867168808740992 14363568 33 18197216060706977913 14739800 52 18334858299365507742 14849402 71 18260263037350233698 15001296 14 18336828585300376664 15961568 22 18335422395800897124 17349148 13 15792312388027203035 17844677 252 18265337213611535027 18393751 57 18043528528810735226 19611394 137 17826523458827654746 20764821 26 17983264270786066344 21049683 118 14350533669322761652 21133410 52 17405993336905158511 21315764 268 18045777892918579293 21365058 113 17841731620991782830 21623110 236 18340208475527929129 23557571 272 18195818362532441679 23559900 14 17909270187094114655 245318 6 17532948322989820220 2838139 119 18340200886779087782 3493558 16 18335425625479218304 392239 28 18260270707254359411 4144715 1 18049166570718772146 46194498 28 18059308591070417646 5104073 3 18261393282819864579 5265222 85 18050570943700000440 550186 72 18337106873522207949 57527293 21 18202289087436451407 57527585 21 17986937567040420645 6036956 94 18409444782832730669 7288768 16 17823131388810549018 7808743 9 18268423728256760906 9961470 85 18194394494669270092 > 579.2 13.27 6.22 1.29 9.3 6.02 -0.41 8.67 2.03 5.36 0.33 -0.01 -0.79 0.12 > 1187.376 > 333.2 > 2 5 10 $$$$