55846155 -OEChem-04262414403D 58 59 0 0 0 0 0 0 0999 V2000 -6.3370 -1.5684 0.3100 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 0.1968 -0.6133 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 -0.9908 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -2.1556 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 2.8483 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 1.9614 2.4303 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0763 3.4550 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -2.7524 1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 2.2115 -1.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 2.4622 1.2997 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2869 -3.8180 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -2.3258 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -1.5488 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -4.4786 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -4.5697 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -0.3369 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 1.6271 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 2.6841 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 0.8598 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 -0.4071 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 0.7151 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 0.5749 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 1.6970 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.8233 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.8815 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 0.3197 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 2.3633 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 2.3255 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 0.8015 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 -2.4734 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 -3.3825 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -3.8979 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 -2.2384 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 -1.8831 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -1.9593 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -1.6111 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -4.3029 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -4.1163 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -5.5624 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -4.5448 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -5.6177 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3295 -4.1198 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 2.9908 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 3.5800 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -1.2199 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 0.7856 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 0.5093 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 2.5094 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 1.8264 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -0.4719 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 3.1637 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 0.3325 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -3.3857 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 -1.7010 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 -2.1585 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 -2.7372 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -4.3363 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -3.6010 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 49 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 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 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 55846155 > 1.2 > 1 70 129 111 79 143 132 54 47 50 33 112 99 22 27 96 73 97 110 68 123 131 12 3 119 13 44 86 42 137 91 130 4 124 23 87 121 78 64 37 138 140 75 133 109 38 104 89 25 32 17 2 49 114 24 63 8 29 55 31 81 85 115 134 135 19 107 92 139 83 100 36 5 7 6 80 103 113 66 126 76 69 14 95 142 90 105 108 62 52 117 28 88 18 51 101 16 118 102 11 35 21 125 94 65 116 74 48 57 26 127 67 43 45 77 9 61 122 20 128 106 41 58 56 82 84 10 46 72 39 141 71 34 120 59 53 93 40 30 15 60 136 98 > 35 1 1.45 10 0.91 13 0.23 16 -0.01 17 -0.14 18 0.44 19 0.1 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.13 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.65 30 0.36 31 0.36 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.52 7 -0.52 8 -0.85 9 -0.73 > 11 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 3 11 14 15 hydrophobe 4 2 11 12 13 hydrophobe 6 16 17 20 21 22 23 rings 6 19 24 25 26 27 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0354250B00000001 > 71.5126 > 55.943 > 10169797 241 18272942630800009494 11387372 6 18261685779378468705 117089 54 18336552629166639742 11963148 33 18198052780386484126 12342043 65 18337105675368360956 12596602 18 16128107757945484717 12661589 4 18187078443534957570 12895837 130 8430308027257369337 1361 4 18408045100450966102 13782708 43 18409448055538689924 14211702 104 18338804403605978502 14556957 393 13984650422019739791 14950920 106 18131358487925512217 15019793 15 18339641256250824222 15230672 131 17970061141801190167 15352257 5 18335706043835796166 15475509 35 18341892975002442724 15510800 12 18261107491189615162 16990366 60 18263915546205611498 19611394 137 18197216954387703422 21033648 29 11600006582949146717 21130935 74 18341894130084836403 229767 8 18335430062043850346 2748736 6 9222934951398291454 2838139 119 10159438487257091621 312425 54 18343027696577472129 32027 91 18338792304519126764 3610482 184 14563084750793330901 3862424 121 17677638456256079915 4435113 14 18335432235444793642 484989 97 18336268943072886862 50009960 94 18191004739407740586 5104073 3 17846498119018276448 5718773 13 18409728422308459910 8863177 126 18410293601576494812 > 601.37 21.87 5.78 1.64 4.01 4.83 -0.53 25.96 -2.77 8.23 -1.06 -1.14 -0.25 4.15 > 1216.307 > 353.3 > 2 5 10 $$$$