60194002 -OEChem-04232409403D 71 75 0 1 0 0 0 0 0999 V2000 -1.7073 -3.6630 -2.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -2.2314 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 5.3681 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -1.8666 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -1.0089 -0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 3.6583 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -2.6189 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 0.7461 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.4594 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 0.2476 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.7692 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 1.4371 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -1.7542 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -2.1932 -0.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4478 3.0925 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 2.7908 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 -0.5549 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -1.9166 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -2.8776 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -1.1783 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 0.3732 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -4.0639 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 4.9152 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -2.3886 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 0.0125 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -0.0838 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -1.4457 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 5.7497 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -0.3105 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 7.0858 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -0.8357 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -0.0858 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 -3.2749 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 -1.1362 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 -0.3863 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3788 -0.9115 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 0.0288 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 1.0322 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 2.0015 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 1.3381 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 0.7810 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.6047 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -2.8873 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 3.7717 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 2.9532 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 2.6782 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 3.2609 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -3.5489 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.1590 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 1.4421 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -4.4382 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -4.3851 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -4.4545 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -3.4584 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 0.3114 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 0.8547 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 0.6404 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 5.2244 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 5.9103 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -4.0873 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 7.6433 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 7.6964 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 6.9710 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 -1.0171 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 0.3211 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -3.7630 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -3.7269 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8679 -3.4295 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9234 -1.5457 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 -0.2120 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3501 -1.1458 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 60 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 60194002 > 1 > 1 32 21 20 46 57 69 12 59 33 45 73 7 19 47 42 22 63 43 31 68 40 23 10 39 64 28 41 66 67 14 62 53 24 15 60 52 37 35 18 29 36 55 58 13 61 11 70 9 17 72 30 3 71 6 49 44 51 65 48 50 27 26 56 8 5 38 34 4 25 54 16 2 > 41 1 -0.68 10 0.3 13 -0.33 14 0.48 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.57 20 0.57 21 -0.15 22 0.26 23 0.57 24 -0.15 25 0.2 26 -0.15 27 0.08 28 0.06 29 -0.14 3 -0.57 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.66 50 0.15 54 0.15 57 0.15 6 -0.66 60 0.4 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 8 0.18 9 -0.18 > 8.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 7 cation 5 7 9 13 17 18 rings 6 17 18 21 24 26 27 rings 6 29 31 32 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CD200000001 > 100.0384 > 61.073 > 10162869 55 18201719571115837639 102385 1 17832709341278839171 10369192 42 12031780362733794499 1100329 8 18268710695763290286 11445158 3 18411697729628550277 11456790 92 18187662267456731737 11646440 116 18334580118164795195 11828532 37 17097233821186400467 12166972 35 18342176691814880289 12741549 16 17822004272826757245 13140716 1 18122911086487059279 13383668 362 18123464145030955091 13540713 4 17625255313470702750 13540713 5 17984416619127540831 13617811 41 18341627992563298366 13782708 43 17240489130544031075 14394314 77 18339357595720685472 14790565 3 17544476818081153708 14849402 71 18338803445590764457 14955137 171 18408886264946967226 15081414 286 18412550898806011095 15347590 135 18187629311982434410 15927050 60 17690848186778697732 16067689 134 17978800326302173884 17980427 23 17988917920709979311 17980427 26 17980756365713204773 19301679 30 18192992617475490746 20739085 24 18199767863970275543 20775438 99 11677169282103823123 21639891 77 18115574938210791133 21792965 184 18196671609172185152 21796203 349 18264232299098932601 23559900 14 18336822108953443715 23845131 108 17184465417730736068 24180151 248 18127713556020030350 24771293 8 18131064956938418146 249057 25 17988369273783233923 25019877 29 17131828755198083063 350125 39 18339634548254887762 3552219 110 17968672527540378236 58083652 198 18335969918115655435 6009941 240 17531803520767818319 6058803 2 17911791689515938863 6371009 1 18202006543281104009 9777508 108 17474672749953326336 9896288 288 17832135031563960818 9962374 69 18337667633664689827 > 702.44 14.15 7.72 1.58 14.98 18.44 0.13 -14.94 -9.74 -8.84 1.2 1.03 -0.47 -1.79 > 1520.769 > 382.4 > 2 5 10 $$$$