72326 -OEChem-05092401053D 82 86 0 1 0 0 0 0 0999 V2000 -6.0058 1.3789 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -2.8314 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.9762 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8981 -0.8888 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2427 0.4621 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7525 0.1825 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7961 0.5700 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2123 0.2106 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8884 -1.1708 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5616 -0.5067 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 -2.2725 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.9706 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.5008 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.5576 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -2.2062 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9184 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 1.1792 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1401 -0.4497 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.9937 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.8445 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.5094 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4828 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 0.5487 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.4355 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 1.0231 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6317 2.0233 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.6739 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 2.5873 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.0311 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -1.3192 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.7785 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.6205 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.7580 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.1269 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.4267 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 -0.2535 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -2.9642 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -2.7480 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -2.9975 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.7724 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.2865 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.5047 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.0025 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.2401 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -3.2040 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.9573 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.6394 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.2679 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 1.1661 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.4802 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.6511 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.7768 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 -1.5737 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.6484 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.5010 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.8572 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.4096 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.2281 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 0.4826 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.4355 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 1.1272 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.8693 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.5982 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.9630 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 1.1309 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 3.0412 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.8291 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.9110 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.9493 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.0092 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -0.4547 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -2.0728 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -1.2242 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -2.3821 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -1.0400 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 2.2943 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.5907 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.4166 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 3.8418 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.2855 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 4.6385 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.4742 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 76 1 0 0 0 0 2 27 1 0 0 0 0 2 77 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > 72326 > 0.8 > 1 > 12 1 -0.68 17 0.14 2 -0.68 25 0.28 27 0.28 28 -0.28 31 0.14 32 -0.3 76 0.4 77 0.4 81 0.15 82 0.15 > 4.6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 18 29 30 hydrophobe 5 8 9 17 20 23 rings 6 3 4 5 6 13 14 rings 6 3 5 7 10 12 16 rings 6 4 6 8 9 11 15 rings 6 7 10 18 19 25 26 rings > 32 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00011A8600000001 > 165.3227 > 50.842 > 10595046 47 18410853308655534277 10906281 52 17988379117136327503 12107183 9 17976817588818517384 12166972 35 18409732854582989892 12236239 1 17989486316291333334 12403260 363 18340201895210256849 12422481 6 17967810544225245549 12616971 3 18272645736362970799 12633257 1 18339359665483322738 12788726 201 17274834523399113001 13224815 77 18202289099766549274 13533116 47 18041556936905771314 13583140 156 18113629970954885448 13782708 43 17749106638909913059 13785724 45 17979917103925072990 13811026 1 18409162251340368147 14251764 38 18337114470965829021 14528608 73 18342740749337321660 14787075 74 18413670231718349035 14790565 3 18342460386709433877 14856354 85 16559036034557714695 15183329 4 18342172250602431063 15196674 1 18413388739640799453 15788980 27 17968100781140519299 17349148 13 17917993862608408083 17844677 252 18335425651349125461 18681886 176 18202279204779298634 20511986 3 18271230703705611784 20715895 44 18268144249849297989 21033648 144 18336539529526605516 21033648 29 17240751891762313301 21267235 1 18343029882256779086 21315764 268 18261105240953975197 21859007 373 17460300067647716797 22149856 69 17704082793879436211 23522609 53 17772778137062442025 23559900 14 18201162057667912278 23569943 247 16879617172928514082 2838139 119 18343298210301563101 3004659 81 18412262818327685602 335352 9 18412827989327845110 34797466 226 17918000502649018647 3493558 16 18411425007263003077 350125 39 18411419523216987532 3680242 22 18339361864089821226 4015057 19 18409164433094499729 4058900 60 17969793063086081564 4073 2 18114185297615968130 4325135 7 18202561783235381727 4340502 62 17967529120872336666 460360 51 18268165192062126833 474 4 18261394489953087206 5104073 3 18409733958790102963 5283173 99 18336261245890073285 6086070 43 17971452040683670724 67856867 119 18412538825563219088 > 646.81 14.28 3.18 1.42 7.25 1.18 0.02 2.52 0.47 -3.39 -0.06 0.19 -0.21 -0.89 > 1365.268 > 361.6 > 2 5 10 $$$$