67435205 -OEChem-04242421133D 60 63 0 0 0 0 0 0 0999 V2000 -2.2493 -1.1152 0.6810 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2929 2.7283 0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -0.1413 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -0.1043 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 -2.0960 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -3.2136 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 0.9448 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -4.3283 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.7974 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 0.9653 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 0.6924 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -1.2407 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 2.0184 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 -0.3434 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -5.3404 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 -5.0502 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 1.8310 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 1.8677 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 1.6289 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 0.9066 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 2.7526 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 2.6519 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 0.8332 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 0.0304 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 1.7151 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 2.6290 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -0.1213 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -0.9114 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -0.9870 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 0.0867 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -1.0437 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -2.5328 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.5792 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -3.6727 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -2.8284 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 0.7221 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 1.9453 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -3.8777 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 1.1759 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -0.0331 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -2.0610 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.0241 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 3.0114 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -0.4572 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -6.1203 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -4.8505 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -5.8259 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -5.8941 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -4.3851 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -5.4391 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 1.9577 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 1.5693 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 3.5495 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 3.3701 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.0535 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6953 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 3.3290 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -0.1982 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -1.5853 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -1.7207 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 18 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 M CHG 1 1 1 M END > 67435205 > 1 > 1 13 70 54 76 58 80 31 79 68 35 18 64 78 81 41 42 43 5 45 51 3 60 73 39 61 67 2 48 47 75 74 59 62 56 72 33 11 34 90 49 57 84 27 15 19 23 26 89 50 63 87 22 44 12 7 8 10 20 37 25 82 53 85 38 9 65 71 66 28 77 32 83 40 55 14 17 24 30 4 52 86 21 88 46 69 16 36 6 29 > 31 1 -0.21 12 0.21 13 0.14 14 -0.15 17 -0.15 18 0.17 19 -0.15 2 -0.62 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 0.22 4 0.14 41 0.15 44 0.15 5 0.49 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 > 8 > 7 1 2 acceptor 3 8 15 16 hydrophobe 4 4 7 10 13 hydrophobe 6 1 3 9 11 12 14 rings 6 2 18 20 23 25 26 rings 6 20 23 24 27 28 29 rings 6 9 11 17 19 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0404FAC500000001 > 88.0525 > 35.578 > 10498660 4 10519715483419960332 10928967 22 15791719836974477656 10940486 97 18262245533670858036 11552529 35 17910117137569465588 12166972 35 13973966485213681456 12422481 6 17822576001677402479 12633257 1 18342740754017189670 12788726 201 17757839200912794495 13004483 165 17763746894353950151 13583140 156 17701251684185974280 13692114 37 18409445912946510623 14420673 8 17749955449106603610 14840074 17 12540705811918007809 150020 26 18261687973542949682 15537594 2 15863789478474849904 17349148 13 15267346240492329516 17627616 140 17692819190015446185 17974551 9 17986945435593838992 20429585 67 7925623431873459460 20511986 3 14835834011431177397 20554085 129 18264491694092256333 21033648 29 18412539920585298560 22950370 63 16443068279132958932 23559900 14 18117855304157196367 238918 7 18261952921421565573 3298306 158 18337676312806807199 4017518 198 18341892957565027430 508706 21 18336269023906976503 5265222 85 18189639240285642166 532947 4 18194969547755499079 5385378 56 18122632656658284545 54039377 194 16081922617555153216 6371380 46 18341328908130781476 653340 110 18053658367991953038 7399639 24 16906074008479075848 77296 10 17489575784122596077 79837 15 18337391642786021247 9981440 41 18410014304602001089 > 586.84 12.47 5.52 1.9 3.38 10.49 -0.1 -8.57 -3.19 -2.42 0.73 0.66 -0.41 1.53 > 1266.336 > 322.2 > 2 5 10 $$$$