53393840 -OEChem-05102409393D 49 52 0 0 0 0 0 0 0999 V2000 2.7021 2.6621 0.7746 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -2.8426 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 0.2164 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -1.6944 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -0.5708 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 0.3176 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 0.5769 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 1.7879 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 0.6817 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 1.0295 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.3109 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 2.3251 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 2.9295 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 1.5227 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -1.1804 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -1.7962 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 0.6551 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.6874 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7315 -1.7950 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 1.1408 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 -3.1826 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.4455 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 1.0128 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -0.7148 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -0.8729 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.9618 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 -1.5127 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -0.1813 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 0.9167 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 0.5049 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 3.0777 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 1.5249 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 2.7929 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 2.5674 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 3.6972 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 3.4148 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 2.5649 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -2.2242 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -1.3722 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2126 -1.0993 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9348 -1.4725 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -3.9049 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3654 -3.1880 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1170 -3.5353 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 3.2694 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 1.2918 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -2.9568 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1532 -2.0873 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 0.5816 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 53393840 > 0.8 > 1 61 28 39 53 41 44 33 50 42 27 58 20 23 24 48 49 64 9 14 29 16 66 38 47 22 15 6 57 35 26 56 67 37 46 32 30 12 13 52 59 34 51 60 21 45 31 65 62 69 11 63 55 68 5 36 43 25 8 40 54 17 2 10 4 19 3 18 7 > 33 1 -0.08 10 -0.14 11 0.12 14 -0.15 15 -0.15 16 0.57 17 0.05 18 -0.15 19 0.06 2 -0.57 20 0.17 22 -0.11 23 0.44 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.28 37 0.15 38 0.15 39 0.15 4 -0.57 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 6.6 > 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 3 8 12 13 hydrophobe 5 1 6 20 22 23 rings 5 3 25 26 27 28 rings 5 5 8 9 10 11 rings 6 10 11 14 15 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032EB9B000000001 > 68.1101 > 50.83 > 10165383 225 18190460459935702389 10411042 1 18337955722879785169 10670039 82 17458058253347845717 10835480 77 18411414017322543752 11315181 36 18413390916799387200 11497681 19 18267020746750114319 11524674 6 16917069988414748343 11578080 2 16879610589576812551 12516196 113 18202561757814003728 12645989 146 18269273624827801399 12954195 1 18409164399172221337 13540713 4 18340188787271562001 13668630 136 18272091582935289598 13673619 4 18410858793292049265 13685833 64 18343866628154222210 13690498 29 18334571352399761695 13782708 43 18410572919999574723 14178184 131 17988639765443081279 14294032 229 17314497155568314533 14347332 77 18410289238116542675 14790565 3 17402898821821666193 15082195 135 17751649981499478372 15183329 4 17822289059613447584 15198563 99 17749653166042187901 15419008 91 18267845269266890640 18603816 31 17274252972570580559 18608769 82 18411136961007077755 18643901 69 18333450954826144607 18681886 176 18409443705116633680 2026 5 18343585127129185606 21033650 10 17386283199460285525 21049683 271 18341334487689789088 21150785 3 16950281823267427686 21267235 1 18409731794063314211 21623969 137 17847065467545268422 21682296 61 18341335573862106715 21756936 100 15792018822707063005 22393880 68 18261382339332565777 23081809 10 16515676707301030720 23198884 109 16877947113892527384 23522609 53 18052574133067568129 23559900 14 18341604924209905816 23576562 1 17894348895398257205 24771750 20 18194971970876988684 255183 451 18335701705903392981 3004659 81 18260829285574677040 312425 54 13110966422632135492 335352 9 18411133598717715133 3383291 50 18411134770690282594 3411729 13 9511469914194496360 4046055 25 18115028494560272940 4073 2 18187089473095252682 4098825 35 18259987085116020124 439807 62 18409171042721970974 465052 167 18059859476375853268 5104073 3 18201998845919430201 5718773 13 18341612663165849455 57527295 17 17967808306388762593 59682541 35 18060127749219221354 636775 8 18409738382427686374 6691757 9 14836116668008737325 999808 66 18411704296274998143 > 547.53 22.8 3.33 0.9 31.25 0.1 0.27 17.25 3.77 -4.97 -0.15 -0.54 -0.44 2.15 > 1184.698 > 305.6 > 2 5 10 $$$$