57412031 -OEChem-05062413413D 47 49 0 0 0 0 0 0 0999 V2000 1.4667 1.2968 0.5757 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 1.1809 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.8904 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -2.3308 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 0.8526 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -0.9558 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -0.0189 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9566 0.7487 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6109 0.7294 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 0.2832 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 1.9022 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -0.4307 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.0029 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -1.1259 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -1.1973 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.2604 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.0123 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 0.2724 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -2.3106 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -2.3327 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.2413 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 0.2396 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 1.5320 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.7985 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0511 1.7320 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 -0.4943 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5933 3.1062 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7814 0.2086 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 1.0022 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 -0.6982 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5978 1.6321 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 2.7532 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4313 2.2560 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 -0.2030 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9828 -0.6211 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 -1.3824 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 0.8803 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -3.2029 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 1.8257 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -3.2557 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.8045 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 2.3596 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 -1.8307 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2044 -1.2675 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 3.4869 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6874 3.1085 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2241 3.7847 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 25 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 17 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 57412031 > 0.8 > 1 30 35 38 65 59 52 40 47 66 27 39 62 50 9 33 61 46 14 8 54 60 4 48 21 57 34 12 42 55 44 51 58 10 64 23 56 17 22 63 53 49 32 31 24 13 6 20 36 26 15 16 45 18 11 37 43 41 25 28 2 29 5 19 7 3 > 32 1 -0.08 13 0.04 14 0.23 15 0.09 16 0.78 17 -0.15 18 0.44 19 -0.15 2 -0.43 20 -0.15 21 0.54 22 0.12 23 -0.15 24 -0.15 25 0.17 26 0.16 27 0.14 3 -0.57 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.49 6 -0.57 7 -0.55 8 -0.62 9 0.28 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 1 6 13 14 18 rings 6 13 14 15 17 19 20 rings 6 8 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 23 > 036C09BF00000001 > 78.2552 > 45.742 > 10 15 18187083953735236003 100830 39 18409730669130217609 10369192 42 18411697673851711709 10411042 1 17905047312037591691 106641 1 12540699236401977564 10666366 153 18201449056410045574 10674148 151 18261107496492054024 11181472 205 18187933842212025524 11315181 36 17703795842623646787 125118 31 18335140938563568924 12664476 115 18413387636615413681 12838862 33 18270948098936471480 13248334 5 17978509737600065631 13885169 127 18408322220072466555 14251757 52 18335136505988098832 14251764 18 18186799192591650434 14251764 46 18410575097553262059 14428016 248 17530692035003563844 15183329 4 18202005417192525002 15198563 99 17417827097445695368 15289351 153 18201153244283776936 15461852 350 17917427674793231431 15604295 49 18339356496056765592 1577012 14 18411411813170624199 15849732 13 18410857676553060452 16087824 20 18411138000379055569 16989713 51 17559383859761249215 19611394 137 17896896546166054163 20554085 129 17774991389618563426 21033648 29 18199173148412125848 21095123 293 17603592928379294020 21150785 3 13686299080268499666 21585482 111 18263641767573476805 21792934 111 18202273694684405192 22224240 67 14779266427420231360 23559900 14 17703505618962071650 23576562 1 17845360223568235525 249057 3 15841545310108929496 2747138 104 11386365954623165150 2838139 119 18341326782069183733 3009799 131 17704353277496129488 306946 40 17346585405949975944 3092352 35 17458064893763158186 335352 9 18341894129504678668 3411729 13 18334574599169087090 3633792 109 18059863822650823394 4073 2 18041284339083363554 4339292 15 17202755043062815999 437795 83 18060138688074422737 5758199 1 17530683208017374491 5937810 71 17845661348616723537 59567204 34 18411418402352134761 5969126 39 14261357933666295115 59755656 520 17967526913307177931 636775 72 18336827503570114965 9980921 7 17968653819449827757 > 521.96 28.32 2.36 0.78 14.03 0.24 -0.1 17.49 -1.47 -3.29 -0.22 0.9 0.03 0.81 > 1111.32 > 293.9 > 2 5 10 $$$$