54692218 -OEChem-05092407333D 55 58 0 1 0 0 0 0 0999 V2000 -4.9449 -0.8443 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 2.8859 1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 3.0303 1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -0.4633 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 -2.0314 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 1.4814 -0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 0.3334 -1.3943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1625 0.0112 -0.8074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1179 0.1655 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -1.1663 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 1.2819 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 -1.5117 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 0.5461 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 1.9615 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -1.9038 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.8514 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 -2.5910 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -2.9792 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -3.3231 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 1.2727 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 1.7931 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 1.1994 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -0.1500 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 1.9860 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -0.7125 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 1.4234 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 0.0742 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 0.1053 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -2.7649 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -0.9611 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -0.2280 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 1.0307 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -0.7265 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 1.8961 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 1.4500 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -0.3116 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 0.6420 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -1.6530 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 -2.8655 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -3.5495 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -4.1615 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.3645 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 3.4446 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.7231 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.7512 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 3.0392 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 2.0467 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6697 0.4968 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 0.9271 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -3.7906 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.3783 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -2.8234 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8483 -1.3705 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 -1.7966 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 -0.5555 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 43 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 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 15 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 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 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 54692218 > 0.8 > 1 13 23 18 9 30 4 15 29 12 20 22 10 19 28 21 2 16 6 27 14 11 5 25 7 24 8 17 3 26 > 38 1 -0.36 10 -0.14 11 -0.12 12 0.08 14 0.62 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.53 34 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.73 7 0.58 8 0.28 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 12 rings 6 10 12 15 17 18 19 rings 6 22 23 24 25 26 27 rings 6 6 7 8 9 11 14 rings > 30 > 0 > 2 > 2 > 0 > 0 > 1 > 5 > 0342897A00000001 > 111.6299 > 52.237 > 10165383 225 18041271081716195821 10369192 42 13840274662683915128 105312 117 17314486207305747239 10835480 77 18337096986243735196 11135926 11 18262238816479221226 11315621 136 18262525909188596740 11578080 2 17535729817188981949 12760667 363 18060419131382729905 12788726 201 18270951341642185129 13402501 40 18336828713948812130 13782708 43 17418096520954227300 14251740 79 18260546753550429555 14790565 3 17834397813619577777 14931854 50 18338507552139517254 15064986 266 18341901800396020825 15082195 135 18044100275058087012 15183329 4 18333727992959051106 15351339 4 18261662689091460971 15361156 5 18202289078424290012 15799311 1 18337411386639450120 15880784 105 16630233805596103768 18927931 339 18202004343350636717 19958102 18 18188196607435293733 20721686 56 18130228156108552422 23466295 7 17897455101998874275 23559900 14 18338507651161706872 25025965 108 17630870635122836670 25269216 80 16878230865333936467 3004659 81 18335412478943079920 3383291 50 18342728663584719787 354706 132 18188219689132861780 395649 100 18408329870152609838 4015057 19 18200018659800880025 4058900 60 17825371996235281893 4073 2 18411702093246861056 44802255 64 17240479178724867951 469060 322 16660659474554657587 484985 159 18408610288171980915 484989 97 18338529646585566994 5104073 3 18343860031200942712 5109719 28 17344898832686701432 5309563 4 18196376042112851267 70634741 139 18115034142310007852 9709674 26 18342176644026914160 9862886 166 18333730243210872778 > 583.06 17.02 3.5 1.56 29.95 1.33 0.71 3.47 7.65 -3.24 -1.89 -1.51 0.03 2.54 > 1271.656 > 315.9 > 2 5 10 $$$$