52120472 -OEChem-04192420243D 57 59 0 0 0 0 0 0 0999 V2000 -8.2612 2.8242 0.4978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 1.8546 1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -1.0552 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -1.3301 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 0.7511 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -2.3238 -1.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 -1.6434 -1.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -0.3274 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.2079 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4220 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -1.3205 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -1.5284 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 0.8578 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.3648 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 1.8294 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 -0.4493 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -1.9496 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 2.7862 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -1.4536 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8501 3.9034 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 -2.6984 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -0.9159 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -0.0135 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 0.1935 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 0.6569 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 1.0710 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9778 1.5344 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 1.7414 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -1.2654 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 0.7656 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -0.2299 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -0.6134 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 0.5265 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -2.2870 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.1442 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -1.5065 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -2.5075 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -2.5467 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 -3.3249 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 2.3898 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 1.4020 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -0.9293 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -0.1445 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 2.2345 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 3.2265 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -0.9817 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -1.7540 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 4.5031 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 3.4968 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.5659 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -3.2249 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -2.4382 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -3.3852 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -0.3183 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 0.5217 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6480 1.2227 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 2.0502 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 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 21 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 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 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 28 1 0 0 0 0 27 57 1 0 0 0 0 M END > 52120472 > 1.2 > 1 58 15 74 54 62 85 82 55 97 79 33 49 110 99 48 89 109 27 42 30 57 86 41 14 20 84 18 36 52 6 9 81 101 12 37 56 35 100 8 76 111 44 31 3 32 87 73 104 98 28 70 80 51 93 96 75 29 38 59 67 34 78 19 65 66 77 25 39 60 68 4 26 16 92 22 45 102 103 46 21 88 90 23 108 61 107 91 106 71 40 105 24 64 95 69 13 47 50 83 2 10 94 53 5 7 63 43 17 11 72 > 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 17 0.3 2 -0.57 22 0.43 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.28 4 -0.81 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.34 7 -0.34 8 0.06 > 10.2 > 7 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 4 cation 5 3 6 7 17 22 rings 6 23 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B4B9800000001 > 42.0308 > 35.522 > 10554248 39 18131357384408807758 10670039 82 17846213290410014449 10675989 125 18333448751697864914 10794284 68 12975901327786790018 12895837 130 18339364183820475949 13782708 43 10159438508847654428 13885169 86 18040720315503779189 14150022 121 17824551988099257051 14257110 125 18272650109383424419 14747281 78 18042141920531862758 14765038 42 18113619031499505365 14840074 17 18334290960092932773 14931854 50 17346599643397361569 15064981 113 17131560439922084652 15183329 4 17489592255301063418 15188451 53 8646774387254409171 15276724 80 18334573525680146404 15326921 28 11748867143700870039 15575132 122 18339073780039766889 15840311 113 18187088347086041829 18222031 100 14045469972846899378 18335252 114 18270954657525501725 190975 80 11025807491550884095 19315092 285 9367082034148993390 19377110 9 11530768076315751530 20691028 202 18335983150963070689 21033648 29 17168150082834780738 21585482 111 18049442548918338189 23389318 12 13038912170817514760 270888 7 18408602569904577313 2838139 119 18131347493172750085 3014063 24 11095890362615830920 3472631 163 18273208695496988293 38570 142 18336265661132401627 4144715 1 18116162249366161746 474113 269 17202492100822449774 50009960 94 12397169040780480225 5104073 3 16950834938294218882 5718773 13 10087645888073946325 57724786 102 18333725810541184402 5874358 3 13613698263489937556 59682541 52 16200147656222391551 6328613 192 18410577326942443356 9689198 14 18114188518804204865 > 546.43 23.91 3.54 1.52 13.02 2.29 -0.24 20.02 4.28 -4.61 0.87 0.12 -0.11 -2.39 > 1124.379 > 316.5 > 2 5 10 $$$$