444795 -OEChem-04262418443D 50 50 0 0 0 0 0 0 0999 V2000 7.9777 1.3595 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 -0.1977 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.8277 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 -0.1446 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 1.3333 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 0.0349 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 2.0538 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.3311 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -2.2043 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -1.0618 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 -0.6273 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 2.2288 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.0284 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6280 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -2.0586 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 0.0152 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.4843 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.2675 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.1363 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -1.5465 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 0.7688 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 0.5524 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 -0.6423 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.2504 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 1.4764 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 1.7733 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 3.0493 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 2.2063 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -2.0955 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -2.8651 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 -2.7301 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -1.6100 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -1.6520 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.1192 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.6385 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.6871 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.8562 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.8974 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.9743 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.1352 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -2.5069 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -2.7086 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.0467 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -1.4955 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 1.2881 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -1.6851 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -1.8275 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.2676 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 1.7555 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 1.2649 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 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 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 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 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > 444795 > 0.8 > 1 6 14 10 22 8 17 16 19 5 18 2 13 11 3 4 7 21 15 20 9 12 > 25 1 -0.65 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.71 3 0.14 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 50 0.5 6 -0.14 7 0.14 8 -0.28 > 5.8 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 22 anion 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > 22 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0006C97B00000001 > 57.5067 > 35.578 > 10 15 18408041805625286114 10299344 5 16732984224285194944 10369192 42 18060137639210216085 10411042 1 18048599511473347115 11315181 36 17095245847605501795 12091667 2 18408603677763617935 125118 31 18411139152200261896 12596602 18 18040148496869854504 13073987 5 18114458964363083922 13288520 33 9007054669689907263 13403585 85 18334012783218296421 13964095 4 11743843559821938232 14251764 18 18040433296172194750 14844126 61 17749682899905943227 14849402 71 17459482207248936444 14933364 13 18411700980791990436 15183329 4 13470689230801634980 15461852 350 17775278387853930597 15716309 27 14634868652203132808 17093844 174 18408884044997196273 17780758 139 17167867474271468913 17844677 252 18409174306949753124 18006028 8 11818994084749097254 18927931 339 18114188544991103599 19377110 9 16805597049893460672 19489759 90 17676488350050115833 20281389 69 18412260649712254984 21033648 29 18271794744348871608 23402539 116 18040154028946032335 4073 2 18187372038472027666 5104073 3 18115306661609922522 5758199 1 17676206879764044210 59682541 35 18410014372772968563 636775 72 18271244916265221489 9953998 17 18333733511897444761 > 441.01 22.91 1.98 1.03 39.06 0.1 0.29 5.41 5.1 -2.55 -0.38 -0.65 -0.02 1.55 > 887.156 > 258.7 > 2 5 10 $$$$