1369664 -OEChem-04242420483D 47 49 0 0 0 0 0 0 0999 V2000 -4.2431 -2.4468 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -2.4771 -0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 2.3965 -0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 2.4238 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 0.1569 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 0.1590 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 0.2905 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 -0.2069 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.4545 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -0.2104 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 1.4638 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1467 -1.5044 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 1.4078 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.5186 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 2.6417 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 1.4202 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 2.6553 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 0.7419 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 0.7604 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 0.3161 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4948 -1.8527 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4726 -1.8668 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0296 0.3934 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0259 0.4120 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4360 -0.9038 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 -0.9015 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -2.5507 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -2.6541 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -0.5909 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -0.6022 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 3.5619 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 3.5821 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4604 1.7661 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 1.7968 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.6436 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 -2.8616 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 -2.8882 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 1.1311 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 1.1624 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 -1.1752 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -1.1726 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -3.3077 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -1.5988 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -2.8652 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -2.9914 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -3.4212 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -1.7256 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 2 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 1369664 > 1 > 1 47 23 30 44 8 43 27 39 5 29 49 31 15 4 52 45 6 42 38 9 48 3 20 41 2 10 51 11 46 21 34 14 7 12 26 28 50 24 25 22 18 19 37 33 16 32 13 36 40 35 17 > 41 1 -0.36 10 0.12 11 0.4 12 0.08 13 0.54 14 0.08 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.37 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.55 7 -0.62 8 0.12 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 10 14 19 22 24 26 rings 6 7 9 11 15 17 20 rings 6 8 12 18 21 23 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0014E64000000001 > 115.1591 > 50.749 > 10 15 11312057664720500109 10369192 42 7925916984952191673 10391435 84 18262511606472533360 10677351 27 18192740944838457839 11456790 92 17917162684586591291 11524674 6 17346877875531280807 117089 54 17984712117125669302 11796584 16 17968093157457479395 11963148 33 18411974767915392086 12643181 29 18113896083197886827 12760667 363 18412824694792750369 13402501 40 18410575089000796419 13685833 64 18412824677206744704 13885169 127 18410853227426286541 14178184 131 18129378371001537439 14211702 104 18340494387157922318 14420673 8 18334576876276492819 14461889 52 18411410731603205176 14556957 393 14996566140354367807 15183329 4 18040431083905523659 15352257 5 18410011039509081243 15361156 5 18188777265834444359 15419008 91 18189310481445393981 15510800 12 18410023134132153779 17492 89 17983578507983969478 17627616 140 17749944436974767219 1768 124 17989204858447376950 18608769 82 18411976979775212394 19377110 9 15841556257911832863 20281389 69 10807940366308390016 20721686 56 18342177743613181383 21033650 10 16878500134314681653 21049683 271 18412826907081592984 21130935 74 18271525420493803243 21197605 99 18343582954466044630 21267235 1 18411700984691708588 21279426 13 18334008398467877463 21623969 137 18131351891166838910 21682296 61 18343305846900861503 22149856 69 18130796620551600568 23424784 1240 18129388116192173966 23522609 53 18122095119394286276 23559900 14 18334852874795699009 25122255 55 18410299111835048939 3004659 81 18040994063707587192 335352 9 18335415773668150061 3383291 50 18261678160117899747 4073 2 18187648045611803568 437815 12 18411699902681580233 439807 62 18334294241067781434 4461854 278 17704074010481588062 465052 167 18273215296640475228 5104073 3 18130784504491225616 59682541 35 18201144513422431536 59755656 215 18187079538292811627 6138700 20 18407758145269993891 636775 8 18341058437219135814 999808 66 17968105244081058459 > 537.81 22.32 3.18 0.98 0.03 0.27 -0.06 12.41 -0.04 0.14 -0.12 -0.18 0.72 2.56 > 1165.953 > 291.5 > 2 5 10 $$$$