59146392 -OEChem-03292410383D 65 65 0 0 0 0 0 0 0999 V2000 -7.6475 1.2170 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 1.3943 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 0.0315 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 1.2058 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 2.3094 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 2.1282 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 -1.0996 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.0474 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.0091 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 -1.0478 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -0.9296 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -2.4822 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 1.2595 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -0.8948 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.1491 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.2461 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -2.2463 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 0.2818 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 1.5988 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -0.6910 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 1.5130 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -0.6306 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.9141 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 0.4962 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 -1.9759 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 1.8585 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 0.4645 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 1.0837 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 2.1002 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 3.0808 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.7403 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 2.8983 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 1.4371 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 2.7914 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 2.7963 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -0.0013 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -1.9056 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -3.1761 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -2.9299 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -2.5067 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 2.2475 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 1.0804 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 1.3207 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -2.2777 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 -3.0993 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -2.0087 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -2.9942 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -2.6859 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -2.2166 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 2.3498 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 2.0336 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 1.5714 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 2.4590 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 1.3791 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 1.6504 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 -2.8651 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -2.0388 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -1.7827 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 -1.9298 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -2.5812 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 -2.5268 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 2.3178 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 1.8585 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 2.5613 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2575 -0.2859 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 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 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 59146392 > 0.8 > 2 1 > 28 1 -0.57 10 -0.15 11 -0.14 12 0.14 13 0.14 14 -0.14 15 0.14 16 -0.14 17 0.14 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.14 22 -0.14 23 0.14 24 -0.12 25 0.14 26 0.14 27 0.5 3 -0.14 36 0.15 37 0.15 4 0.14 65 0.06 7 -0.14 8 -0.14 9 -0.29 > 5.4 > 11 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 17 hydrophobe 1 19 hydrophobe 1 21 hydrophobe 1 23 hydrophobe 1 25 hydrophobe 1 26 hydrophobe 3 2 5 6 hydrophobe 6 2 3 4 7 9 10 rings > 27 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 0386809800000002 > 208.7666 > 55.906 > 10 15 17894633672919558593 11045977 3 18410856589715129907 11089746 13 18273209815665839853 11456790 92 18341052926058716353 11578080 2 16700029773373069162 12107183 9 17693946189296084394 12166972 35 18040999553034851772 12236239 1 18343018908472718094 12403259 415 18260258629605960244 12516196 113 18131068238609969489 12788726 201 17418104191127768345 13402501 40 18410009935691689793 13533116 47 18343302530901174754 14170010 4 18411981343561965020 14790565 3 18411984676034606541 14933364 13 18413390925684305009 15183329 4 18413395323546303825 15196674 1 18410294735200083871 15788980 27 18408325501094800971 17349148 13 16153431644556620983 17844677 252 18343027683249100865 20157964 124 18272934903573542726 20511986 3 18201990053915392743 21033648 29 18271793670823215104 21033650 10 14763253157807084874 21130935 74 18412261757070610242 21236236 1 18412261770677841087 21267235 1 18408610236416101358 21279426 13 18267021656908699701 21792934 111 18339068290174283497 21859007 373 17677317308882591821 22122407 14 17632025220957337473 221357 26 18341896251756599436 23402539 116 18201715171597235799 23559900 14 18408601482829361170 255183 451 17843129095907341806 3004659 81 18335140886775450304 335352 9 18411139130519132238 3383291 50 17895480349283402083 34797466 226 16415204515443558985 350125 39 18408886235288228748 3545911 37 18261111850813360055 3680242 22 18259981548749753354 397830 11 16951707950479557033 4073 2 18260553363167910099 4093350 32 17775007843015392183 4325135 7 18411981351766953357 4340502 62 17095523985160827339 465052 167 11891326544067225096 5104073 3 18408325479831221635 59755656 215 18336268959761957382 7495541 125 17417525929731870330 9995097 60 18411419505593915606 > 549.78 16.81 2.6 0.95 12.67 0.4 -0.02 -3.69 1.57 -0.84 0.03 -0.46 -0.2 0.13 > 1142.967 > 313.9 > 2 5 10 $$$$