11199982 -OEChem-04252409403D 72 74 0 1 0 0 0 0 0999 V2000 -8.0154 0.5509 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 0.1532 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8754 -0.0903 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3618 -0.8429 -0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9142 -1.6281 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -2.1252 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.5535 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 0.4791 0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8278 -0.1641 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.8188 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 1.6095 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -0.2743 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.3288 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 1.9863 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 0.2782 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -2.0047 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -0.4277 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -1.9829 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3268 0.0341 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 -0.7648 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -0.7333 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 1.5252 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4589 -0.7625 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 0.2595 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 0.3657 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8641 1.5270 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 1.6772 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 0.2914 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 0.3259 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -0.5304 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.1274 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -1.9102 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -2.7869 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 -2.6931 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.3157 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 1.8505 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 0.3342 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -0.2923 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 0.6506 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.0817 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.8547 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 2.4334 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.2325 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -1.3307 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 0.3743 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 2.5399 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 2.4294 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 2.1997 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 0.2049 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 1.3362 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -2.9581 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 -1.5038 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -0.3151 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -2.9155 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 -0.1084 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 -0.6171 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -1.6945 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3325 1.7434 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 1.8498 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 2.1405 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4550 -0.6421 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4338 -0.4342 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 -1.8297 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2195 0.0799 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 1.5414 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 2.4030 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8205 2.0002 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 2.4731 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 0.6294 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -0.6887 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 1.0741 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4819 -0.3010 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 11199982 > 1 > 9 13 5 8 4 10 7 12 3 17 14 1 2 16 6 11 15 > 17 1 -0.68 10 -0.14 11 0.14 13 -0.29 16 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.28 25 0.28 26 0.14 28 0.14 4 0.14 45 0.15 51 0.15 54 0.15 72 0.4 > 8.8 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 12 15 17 19 hydrophobe 6 2 4 7 10 11 13 rings 6 20 21 24 25 26 27 rings > 28 > 4 > 1 > 1 > 0 > 0 > 1 > 1 > 00AAE5EE00000009 > 117.6485 > 40.661 > 10 15 17967250888368963979 10050765 1 18054232025345874214 10076449 9 17060618897731435705 10165383 225 18335699421977128133 10369192 42 18333728005290410055 106641 1 12107791804362953413 10670039 82 18260259729560939965 11135609 99 10231169569333694401 11135926 11 18202285779551575647 11315181 36 17989210368942742656 11408170 108 16845021096687379134 12166972 35 18187085100354795828 12236239 1 17894907425987903634 12788726 201 17774719741573907865 13726171 33 17898002435583952581 13914758 101 18113054927006586712 14123256 10 17917712392469977254 14251764 18 15357693089893385392 14251764 46 18410293605401956975 14849402 71 15140976083688582062 14856354 85 16443068330677821907 15183329 4 18261384542349887224 15849732 13 18408604777913283412 16087824 20 18270685260678082841 18335252 98 18113905953270187771 18681886 176 18341606062111871456 19841028 212 18041838412558053386 21033648 29 18267291200872567480 21150785 3 17822010913442106564 21267235 1 18412548746700439090 21365058 27 15647052663853730554 21756936 100 16009027268354694469 21792934 111 18273206505623148784 21792961 116 18412827984389643627 22224240 67 13406795527874986024 23559900 14 18271800280841401400 249057 3 18408322206918292548 3004659 81 18335698369088077368 3009799 131 18202281407886310560 335352 9 18413387657034805919 350125 39 18411698790411507968 3545911 37 18409165506878112183 4073 2 17822295742714838706 4098825 35 18334294287943000620 4325135 7 17822009809392899085 57527295 17 17988065696662458791 5758199 1 16660361481064849050 5969126 39 15984825913204181520 59755656 215 18341332215034261430 59755656 520 17022618706038556082 6081469 158 18341334410685287302 > 570.36 23.22 1.91 1.13 37.72 0.13 -0.15 -4.08 4.92 -0.84 0.03 -0.59 -0.16 0.71 > 1179.12 > 328.2 > 2 5 10 $$$$