59919877 -OEChem-04262405493D 73 75 0 1 0 0 0 0 0999 V2000 -8.0903 0.1834 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -3.3909 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 1.5091 0.2655 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7227 0.7579 0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4924 0.5112 -0.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3371 -0.7218 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -0.8400 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 2.8615 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 1.2426 1.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9245 1.0031 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 1.7148 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.3955 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 2.3656 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 0.1897 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 2.5319 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 0.3329 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -0.2678 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 -1.3612 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 0.8394 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -1.8181 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 0.1685 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8344 0.7101 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 -1.1483 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 -2.8643 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 -2.3795 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -0.3164 -0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2945 -2.1815 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7244 -1.6497 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -1.3777 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 0.8219 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 0.4614 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -1.0389 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -1.4006 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -1.6690 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -1.0329 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 2.7565 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 3.6236 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 1.4579 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.8175 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 1.9832 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 2.5269 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 3.7231 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 4.2884 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 2.2407 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 2.8254 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 -0.6791 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 0.6143 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 2.7356 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 3.3979 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 2.4918 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -0.6601 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 0.5883 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -0.6316 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -2.2312 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.9949 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 1.7968 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 -0.9469 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 1.0051 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 1.6281 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -3.7693 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0588 -3.1485 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2142 -2.4703 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -3.1780 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -2.7950 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -1.6017 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 -0.4792 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -2.4377 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3593 -2.3823 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 -1.5396 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -2.3535 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.6005 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 1.0266 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 -4.0150 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 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 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 59919877 > 1 > 2 8 10 24 33 11 13 30 28 35 3 32 20 27 5 7 9 34 25 16 17 1 15 14 21 31 12 4 6 22 18 19 29 23 26 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 5 > 1 > 2 > 0 > 0 > 1 > 1 > 03924E0500000002 > 83.9427 > 50.806 > 10653451 467 18202286879512129510 10864689 126 18333726901579084675 11393246 34 18411984632984992622 117089 54 17913778211397773342 11963148 33 18334568023985938458 12342043 65 18272364240608132552 12422481 6 17917989503607279334 13540713 4 18339060620239236792 13673619 4 18343302535955985744 13782708 43 18342455946050963878 14117953 113 18335132090856683863 14251764 30 18410856564409627574 14556957 393 15647341779989009798 14955137 171 18342174496628162396 15131766 46 16412916509435871624 15301273 46 18272084985295563680 15352257 5 18412827971584181310 15361156 5 17749675185864538693 15510800 12 18342463629352253022 17492 89 17827641667318247667 18335252 98 18411418445501819608 18608769 82 18410291385869742230 21130935 74 18270682103311909739 21267235 1 18411135814487959220 21315759 40 16630521851709175671 21424621 283 9799693696969411676 21585481 104 15358530831543565070 21682296 61 18342744000812109334 23559900 14 18190452952263900849 23569917 315 18339643456186741887 2838139 119 8430313511503208706 3004659 81 17530962501103335940 335352 9 18113893871822102501 4073 2 17677329562598048497 4107672 100 17604426280656714485 4340502 62 14692571031230184244 437815 12 18410857663520484808 465052 167 18273497871455594804 504579 68 16805325479174735526 5104073 3 15122926522434645402 563151 248 16487249984899366782 59755656 215 18260829259351459026 636775 8 18270126709082142790 9831232 110 18411138009559334118 9896288 288 17630331835221458736 > 585.07 22.07 3.46 1.33 4.45 0.21 0.12 -21.86 -4.3 2.33 -0.5 0.82 -0.08 3.22 > 1198.493 > 338.8 > 2 5 10 $$$$