54661397 -OEChem-05042420523D 65 68 0 1 0 0 0 0 0999 V2000 2.0795 -1.6127 -4.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -2.6997 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 2.4013 -1.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 0.3548 -0.5885 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8674 1.0972 -0.8468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -2.7516 1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 0.2870 -1.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8811 -0.3127 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9170 -1.2140 -2.0114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7831 -1.6382 -0.5327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0222 1.1599 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 1.6712 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.4329 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.5711 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -2.0308 -2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -2.4219 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 2.9268 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 0.8361 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 2.5837 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.2436 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 0.4574 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.7939 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 1.7828 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 1.1426 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -3.4863 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 2.4603 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -4.9930 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 1.8399 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -5.4186 2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6752 2.5369 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.5781 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.5040 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.3254 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -2.2814 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 2.2139 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 0.9030 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 2.1898 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 2.3114 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 1.0716 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -3.0972 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -1.8866 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 3.4739 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 3.5568 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 1.1656 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -0.2500 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 2.4833 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 3.3676 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 1.3171 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 0.4981 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -0.0446 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -2.4893 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 1.1106 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 -2.1461 -4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -3.1360 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -3.2400 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 3.5178 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -5.4944 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -5.3342 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 0.7747 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -5.0089 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -5.0862 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -6.5097 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 2.4273 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3401 2.0927 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 3.6059 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 54661397 > 1 > 1 2 9 3 5 8 4 7 10 6 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 -0.15 28 -0.29 3 -0.57 30 0.14 4 -0.81 5 -0.47 50 0.15 51 0.37 52 0.15 53 0.4 56 0.15 59 0.15 6 -0.73 7 0.27 8 0.41 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 30 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 0342111500000001 > 66.1108 > 55.825 > 10074138 170 18192135208552423905 11578080 2 17411389551005179904 11607047 191 18342163437235289832 12058002 1 18264768929340063198 12293681 4 17975976785058258891 12422481 6 17982191185458722363 12597179 24 18343022189806418777 12788726 201 17685503439202023272 13135754 10 18191305090749126290 13149001 5 17983890837372725710 14020679 6 18339073775581217602 14675020 138 18260834748725559793 15219462 58 17612014998163632957 15338160 23 18051405472919799360 15775530 1 18056509272498189398 15878777 1 9887054461183303822 16114785 44 17556557057882502496 17980427 26 18050835637959137997 18681886 176 17461477721461907893 20600515 1 17756706699593979135 21033648 29 18262507105527005660 21049683 118 17985796363974536161 23419403 2 17628676086948269702 244849 19 17915766264861635087 24893989 43 14288473088735594937 3380486 77 17396996020306452922 376196 1 18059842948777735040 4340502 62 18272093773395205105 474 4 17704351048524829360 484985 159 17462809316591258650 497634 4 17461980353812676864 58260988 114 17824805957915097242 59444896 2 17838572822141396631 59755656 520 18410844469608006208 6669772 16 18338230449703679978 70251023 43 17342393882366344549 9981440 41 17632002148403260104 > 584.83 9.25 5.76 2.88 2.07 9.93 -2.22 -13.84 6.15 3.7 4.29 -2.41 1.92 3.25 > 1234.153 > 328.5 > 2 5 10 $$$$