12877823 -OEChem-05092404573D 44 46 0 1 0 0 0 0 0999 V2000 -1.9532 1.9025 -0.6564 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -2.1528 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 -0.8040 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -0.8066 1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7046 1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -1.6474 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -2.9778 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 -0.0659 0.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2148 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 1.1388 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6647 1.2355 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -0.1482 -0.2811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7302 0.2129 1.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7238 -0.9466 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 2.2273 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 1.1086 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -0.6158 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -0.7610 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -0.5506 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5648 0.3524 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -1.8563 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 1.7171 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -0.2190 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 2.5454 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 0.6095 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.9917 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 1.7733 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -0.9274 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 0.2838 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 1.9186 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 2.3173 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 3.2284 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 0.4338 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 0.7134 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 2.0808 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 0.9579 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 -0.0659 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 -1.1103 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 2.1578 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -1.2900 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.6215 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 0.1790 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -2.4910 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 2.6366 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 12877823 > 0.8 > 2 17 117 81 47 19 55 100 95 88 25 45 70 116 35 43 11 118 71 115 54 20 110 109 106 98 94 63 97 73 48 38 87 104 8 67 58 40 101 74 22 5 77 114 66 26 30 112 113 111 33 103 61 37 107 44 76 92 53 82 51 52 105 90 4 62 78 29 39 9 75 59 49 42 57 65 68 91 12 60 23 72 80 64 15 102 56 36 96 79 85 50 89 69 83 7 21 86 84 46 13 24 10 3 27 14 18 31 99 6 32 28 34 16 93 41 1 108 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 4 8 10 13 14 rings 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 2 > 2 > 0 > 0 > 0 > 1 > 2 > 00C47FFF00000002 > 71.0342 > 75.145 > 10090160 65 18202562891289510002 10498660 4 17968654913531610253 11370993 70 18408602569762256474 11552529 35 11820435535629363937 12166972 35 15936128586159615996 12236239 1 16343710936368192376 12403259 415 18334303041139194856 12616971 3 16845014520052847614 12633257 1 13045942404292240128 128620 24 18202282498090767353 13103583 49 11819271092574763380 13402501 40 18334008423774165604 13911987 19 17986123026698345312 13914758 101 13479397372005788335 14251764 38 18187366562362435844 14617045 38 11311787193033581884 14840074 17 16773801415528121901 15238133 3 16153427203834802332 15527383 91 7781520317499025664 15537594 2 16415476069235291695 15961568 22 17822580520442694860 17349148 13 18341891879443066600 17844677 252 18271532987693577893 1813 80 14620504619307561737 19377110 9 17346598556290379778 19489759 90 16877937248331673097 20645477 70 17988653960694303822 20715895 44 18260541186941199028 21315763 129 18334572447511388096 21315764 268 17894904183055869748 22393880 68 18115590318546271535 22950370 63 10952054480795448488 23227448 37 18336546139296306527 23557571 272 18259991482624246441 23559900 14 18339078164731676602 312423 11 17131287748474811994 341906 21 17095244713512823756 351380 180 18187359943965155312 4058900 60 10011149561126542987 4325135 7 18272085032593036037 5104073 3 17968375646078445641 5281201 14 18340493274413135740 5283173 99 18334852779847560417 59755656 215 18409451380312673694 633830 44 18269552737434887805 8509985 295 15574713621036195244 9709674 26 18410301289188386706 9981440 41 17095238095358449065 > 493.74 13.73 2.56 1.61 0.35 0.1 0.71 -3.84 0.5 1.6 0.48 -0.49 0.37 2.37 > 1044.406 > 278 > 2 5 10 $$$$