5488822 -OEChem-09272321073D 67 70 0 1 0 0 0 0 0999 V2000 2.5968 1.9134 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.5940 -0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -0.2181 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 2.5859 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -0.4195 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -0.3145 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 3.0582 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 4.5282 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 2.2277 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -5.6514 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 0.4868 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9161 1.9199 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6333 -0.2318 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5641 2.6465 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3465 0.5914 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6682 4.0322 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 0.6931 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -0.3780 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 2.0473 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.1085 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 0.9186 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 0.9499 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -1.7595 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 3.3372 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -0.3219 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 2.1748 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 3.3659 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -2.3760 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -2.4517 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -0.7760 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.6838 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -3.7594 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -4.3755 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -1.9182 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -2.3093 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -2.9339 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -6.3008 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 0.4914 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 1.9139 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -1.2248 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 2.7799 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 0.1411 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.9630 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 4.6733 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 4.5180 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.2750 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 2.6236 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.9360 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 -0.1787 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.0787 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 4.3178 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -1.8540 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9838 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 -0.0854 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -4.1588 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.2385 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 5.2560 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 3.1578 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 -1.5471 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -3.2489 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -2.4383 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -2.6182 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -3.2092 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -3.8407 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -6.4223 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -7.3060 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -5.7923 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 46 1 0 0 0 0 4 12 1 0 0 0 0 4 47 1 0 0 0 0 5 13 1 0 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 57 1 0 0 0 0 9 26 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 5488822 > 1 > 1 40 33 28 27 35 6 31 14 36 15 34 18 37 41 11 29 25 45 20 22 10 23 32 16 19 26 44 39 38 24 7 8 42 21 9 3 30 12 17 5 43 13 4 2 > 47 1 -0.56 10 -0.36 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 17 0.09 18 0.05 19 0.47 2 -0.36 20 0.09 21 0.08 22 -0.14 23 0.03 24 0.08 25 0.28 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.29 31 -0.15 32 -0.15 33 0.08 34 -0.28 35 0.14 36 0.14 37 0.28 4 -0.68 46 0.4 47 0.4 48 0.4 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 7.2 > 18 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 34 35 36 hydrophobe 6 1 11 12 13 14 15 rings 6 20 21 22 24 26 27 rings 6 23 28 29 31 32 33 rings 6 6 17 18 19 20 21 rings > 37 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 0053C0B600000001 > 118.6947 > 91.44 > 10050765 1 17979912710431921029 10906281 52 18408322160433664909 11007060 377 17986379208206052032 11014199 57 17114376503688598998 11115154 58 16120189272539721631 11445158 3 17750798937781397101 11488393 25 18198070183446761242 12788726 201 17904462340952679354 13140716 1 18410294757060607397 13757389 114 18051704539950140086 140371 6 18261960652796163397 14790565 3 18410852183427532372 150020 26 18053922005979923306 15684970 41 17049670828330673223 15775530 1 18194696873366873763 15815584 197 18341628005210829655 15968369 26 18192704558381792238 20028762 73 18126850628028668471 21033648 29 18200581626654628513 21133410 32 16669714923035216859 21583282 1 16884421287633872925 21796203 349 17611504052106351817 22311459 1 18338231570986089173 23559900 14 17834670500944780143 238918 7 18412550941460810882 255183 313 18055076716031683699 3298306 158 18341609257694055822 4015057 19 17907565944518473967 42626532 9 17901693482848191331 4403749 210 18266445684594013257 4461854 278 18122926475287166947 50677037 204 17621592139535919203 5104073 3 18335976536471063360 5171179 24 18196099841530247971 5265222 85 18412267264130767748 59755656 215 18265051340767245733 > 702.75 11.1 7.64 1.57 1.1 8.63 -0.81 -6.94 -4.06 2.38 2.58 -1 1.43 3.78 > 1521.169 > 381.8 > 2 5 10 $$$$