41242456 -OEChem-04262418543D 59 61 0 1 0 0 0 0 0999 V2000 -3.9793 -2.0540 0.1898 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.0116 -1.3988 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 1.9229 -0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 2.8629 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -0.5682 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 0.6198 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -0.6953 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.3765 -0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7670 0.3951 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 1.0881 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 -0.9848 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 0.1518 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 -1.9310 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 -1.2201 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 0.5137 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 -0.5882 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 1.8606 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -1.6441 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 0.1051 -0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6159 3.2109 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 0.5884 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 -0.8536 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -0.5063 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -0.3129 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -0.3803 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6918 1.5187 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 3.0619 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.7297 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 -1.6792 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 0.7926 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.6162 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7546 0.2751 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6270 1.0295 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 1.9504 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6038 1.4653 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9715 -0.8613 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8827 -1.4339 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -2.8067 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -2.2856 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.1778 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.9830 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 3.8751 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 3.6292 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4508 -0.2716 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4046 1.1044 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -2.0597 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2019 -1.7657 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -1.1654 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2618 -0.3899 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.8729 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 1.0100 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0866 2.3926 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 2.3998 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 2.6122 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 4.0328 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.6523 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -2.6448 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 1.7647 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -2.5564 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 41242456 > 1 > 1 17 16 21 23 27 33 20 12 6 5 15 39 14 25 11 26 22 8 30 38 13 36 35 32 29 7 19 3 28 24 2 37 10 18 4 31 9 34 > 31 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 23 0.08 24 0.54 25 0.09 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 4 -0.57 40 0.37 46 0.37 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.49 8 -0.49 > 11.8 > 10 1 2 acceptor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 23 25 28 29 30 31 rings 6 9 10 11 12 13 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 02754F5800000001 > 87.9915 > 50.835 > 10 15 18410288121124781562 10165383 225 17917993867531402379 10299344 5 18187083953719645442 10369192 42 17704352156330395349 11315181 36 17748829631479645523 11524674 6 16988841700818310375 13402501 40 18342737404132707011 13947947 19 18339641247997506311 14117953 113 18410292506750270421 14118638 360 18260825960863730314 14251764 18 18260547822760266234 14394314 77 18187929426906855065 14856354 85 18041569125812083670 14933364 13 18413671309760519090 15183329 4 18342459222910778418 15419008 47 18131626786132755664 15461852 350 17489583498448511103 15849732 13 18411701006097811295 16087824 20 18262234422970556653 17686467 74 18262235633159089633 18336668 15 17894915131417994725 18608769 82 18411415133723110914 19611394 137 17970641894463119771 21267235 1 18408889551008210529 21792961 116 17917997140191090770 22224240 67 15574434327655237234 22899556 105 17692533734405983711 23559900 14 18336258059804626481 24771293 8 18343026546058797825 25019877 29 17846500344243560903 335352 9 18408036309232965021 350125 39 18342173358603825155 4073 2 18114185284684106938 4197921 191 18260268517353489058 4325135 7 18334014990889391892 5265222 85 18201437012884319398 5758199 1 17967532380911094834 59755656 520 15267337426965809038 > 612.23 25.98 2.99 1.06 29.04 1.34 -0.35 -0.06 3.07 -2.88 -1.07 1.11 0.1 0.76 > 1260.72 > 353 > 2 5 10 $$$$