42601084 -OEChem-03282414193D 65 67 0 0 0 0 0 0 0999 V2000 2.9901 -1.9933 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -3.9387 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 0.4029 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 0.9042 1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -1.5621 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 0.0950 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -1.1137 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 1.8513 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -0.6381 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.6324 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.7101 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 3.2155 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -1.8348 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 1.7870 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.6460 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 1.5151 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 4.3927 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.5684 2.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -1.6094 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.6128 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -2.3101 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 -0.5363 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -2.7608 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 0.5359 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -3.2358 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -3.4613 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 5.7501 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 2.7632 3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 2.7631 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -4.8593 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 1.7547 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.7841 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 0.7836 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 0.8301 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -0.2807 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 0.5148 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 3.2840 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 3.2974 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 1.7728 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 1.9263 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 2.7167 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.7199 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -0.7708 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 2.2779 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 4.3052 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 4.3434 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 1.3989 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 0.6703 3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -0.8880 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -1.3259 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -2.9469 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8517 0.6180 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -4.1619 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 5.8895 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 5.8487 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 6.5518 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 2.9432 4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 2.5845 3.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 3.6696 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 2.4198 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5399 3.2633 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 3.5100 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -5.3273 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -5.6662 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 -4.3506 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 27 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 28 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 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 > 42601084 > 1 > 5 93 86 74 59 78 70 16 89 38 118 10 91 55 116 17 62 49 98 113 46 63 65 4 111 3 105 36 45 1 102 99 110 101 107 24 32 83 77 26 96 104 39 61 6 67 120 27 64 34 75 21 100 15 84 30 72 47 48 115 25 2 109 92 117 37 8 14 11 20 31 76 80 88 19 97 108 68 57 60 81 56 35 12 40 73 50 82 44 95 85 22 119 42 29 9 106 112 13 43 66 54 90 33 7 71 28 114 58 94 51 79 18 52 69 23 87 103 53 41 > 29 1 -0.33 10 0.37 13 0.05 15 0.23 16 -0.18 19 -0.15 2 -0.36 20 -0.14 21 0.1 22 -0.11 23 -0.15 24 -0.15 25 0.08 26 -0.15 29 0.14 3 0.33 30 0.28 39 0.4 4 -0.85 44 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.07 7 0.17 9 0.14 > 12 > 11 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 4 cation 1 4 donor 3 1 11 15 hydrophobe 3 3 5 9 cation 3 8 12 17 hydrophobe 5 3 5 6 7 9 rings 6 13 19 21 23 25 26 rings 6 3 9 16 20 22 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A0A7C00000005 > 67.0662 > 55.947 > 10675989 125 18340497711331572068 10937287 8 18190747638089944358 12166972 35 18120932793958925010 12236239 1 18048032974620885999 12788726 201 17698453126324209123 13617811 41 18123459734458322317 14040221 304 17694174081026338413 14068700 675 18058176016852533068 15082195 135 18336529570209505261 18681886 176 18120651331804273914 20642791 239 18267885911676391794 20715895 44 18411140242725939612 21133665 82 17842814867799591632 2132832 1 17980482265590881890 22122407 14 17902812768942981145 23366157 5 18339062823161028603 23522609 53 17987817241610870537 23559900 14 17631724955577950831 3004659 81 18056200176602850135 3298306 158 17916012645808393112 3411729 13 17915998262184458843 376196 1 18268159828159775078 48014 12 17037844988559755156 5265222 85 17768507723872856128 57091435 61 18410011056794458965 57527306 92 18128533761540331166 9981440 41 18044943608438264906 > 600.42 11.46 6.74 2.56 16.25 1.9 -2.35 10.91 5.44 -11.9 -0.19 -3.22 1.81 -1.56 > 1232.348 > 349.2 > 2 5 10 $$$$