68279194 -OEChem-04162401013D 47 49 0 0 0 0 0 0 0999 V2000 -2.8083 -1.3767 0.9044 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 0.6311 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -1.5278 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 2.2695 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.3641 -1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 1.0067 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.1573 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -1.4844 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 0.6104 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 0.5059 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -0.3915 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 0.2309 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.3285 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.4542 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 1.1910 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.5917 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 0.0884 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -0.7566 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 0.5368 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -1.8298 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5789 -1.3705 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 1.2385 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 -0.6542 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 0.6335 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -3.1101 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 3.0694 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 -2.0599 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 -2.1231 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -1.3097 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 0.0704 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 1.5975 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 0.7911 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -1.0847 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 1.8037 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.3366 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -1.0088 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -1.9553 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -2.3755 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 2.2449 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6482 -1.1110 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3485 1.1753 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -3.9367 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -3.0044 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -3.3724 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 3.7627 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 3.6804 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 2.4648 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 11 2 0 0 0 0 6 17 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 68279194 > 0.8 > 1 18 35 6 99 104 79 93 49 62 39 7 102 50 44 43 103 53 15 97 23 55 74 72 33 98 77 56 87 48 66 42 101 27 37 85 91 95 59 9 10 24 86 8 47 41 4 58 17 75 69 83 65 34 94 29 5 21 81 20 13 11 61 92 73 31 32 26 63 52 25 40 46 84 2 96 45 3 88 51 70 54 36 28 90 57 67 71 30 12 19 76 82 14 89 64 22 60 80 38 16 100 68 78 > 30 1 -0.08 10 0.08 11 0.66 12 0.05 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.33 18 0.04 19 0.23 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.28 3 -0.43 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.57 7 0.34 > 7 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 8 9 hydrophobe 5 1 6 17 18 19 rings 6 10 12 13 14 15 16 rings 6 18 19 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0411DB9A00000001 > 90.6226 > 40.676 > 11796584 16 16558749010277561783 11828532 37 17531257205465574211 12236239 1 17240478104892911995 13533116 47 15482396378110089823 13583140 156 16486396682013611057 14528608 73 17531243993940248385 14573314 32 18202282468643148865 14863182 85 17418103109054355510 15183329 4 18408327670696993589 15419008 42 18052527786770829029 15537594 2 16773792597780512767 15788980 27 18060413638678558625 15849732 13 18411979196094329884 1601671 61 17968089798608645169 17349148 13 18343305868481193161 17492 54 18193586508731008692 17844677 252 18113903793007015809 17980427 26 17388802361372489464 18681886 176 18335411426422787993 20645477 70 18342179989732623657 20775530 9 17339874900868862582 21033650 10 17460893786176945429 21267235 1 18113337535970630569 21285901 2 18338238145978807885 21623969 137 17917993892990158031 221357 26 17894623756140726597 22224240 67 17418081144981980562 23559900 14 18411412956132838441 239999 70 18335138721700580593 3004659 81 18333450958229873416 338550 245 18129939113103813711 3411729 13 18116989104076157248 345986 75 15840711751520520379 3472631 163 17604158115577496638 4340502 62 17275094051287937402 46194498 28 18336271223146367293 463206 1 17703502298725998607 465052 167 18409727361551803586 474 4 13551482466128533779 4990 188 18335422361498921049 5104073 3 11311516718253587167 542803 24 15719387326901919937 59755656 215 18201999919676856767 9981440 41 17105663943132812841 > 510.46 13.94 2.34 1.67 17.29 0.08 0.37 -1.06 0.9 -1.34 1.45 -1.78 -0.68 0.81 > 1091.998 > 285.5 > 2 5 10 $$$$