6372383 -OEChem-05241302523D 68 71 0 0 0 0 0 0 0999 V2000 4.7817 -1.8927 -1.8006 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8221 1.4357 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -4.5531 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 -0.3459 1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -1.0873 -0.8964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -0.0073 -1.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -3.3193 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -0.0566 -0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.5959 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 2.8581 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 1.8690 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 2.5218 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 0.6317 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 3.7767 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -1.3745 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -1.5112 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.3015 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 0.1754 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -0.5305 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 0.1031 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -2.4813 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.3506 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 3.4511 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -2.1946 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -1.0633 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -2.1393 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.3020 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -3.5059 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 1.4217 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 -0.7676 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 1.8696 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 -0.3199 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 0.9987 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1417 2.8161 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6470 2.9755 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 1.0955 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 0.9026 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 3.5532 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 3.3642 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 2.3954 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 2.5568 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 1.8093 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 2.0324 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.9360 -3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 0.1312 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 4.2545 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 4.5008 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -0.3553 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -3.4182 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 2.7517 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 4.3623 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7365 3.0024 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -1.4880 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -2.6726 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -2.8896 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.3675 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 1.1801 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 2.2556 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 2.1099 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -1.7935 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6084 2.8936 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3858 -1.0013 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 0.7027 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 3.3875 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7603 3.2111 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0839 2.5941 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0884 2.3983 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9286 4.0259 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 28 2 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 17 2 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 25 2 0 0 0 0 8 63 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 23 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 48 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 6372383 > 1 > 5 16 80 50 79 77 40 66 52 31 51 65 62 48 33 76 41 71 49 19 27 25 58 42 54 67 32 8 28 20 11 68 12 46 72 7 43 74 34 17 78 69 44 60 29 38 55 10 57 23 59 73 9 14 3 45 37 70 15 21 39 56 47 61 35 36 63 64 18 1 22 75 2 30 53 24 4 26 6 13 > 35 1 -0.28 13 0.06 15 -0.33 16 -0.05 17 0.53 18 -0.33 19 -0.15 2 -0.36 20 -0.02 21 -0.1 22 0.03 24 0.64 25 0.49 26 0.18 27 0.18 28 0.77 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 0.33 48 0.15 49 0.15 5 -0.06 59 0.15 6 -0.49 60 0.15 61 0.15 62 0.15 63 0.4 7 -0.66 8 -0.85 > 10.2 > 14 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 donor 3 10 12 14 hydrophobe 3 5 8 25 cation 3 9 11 13 hydrophobe 5 1 5 6 17 24 rings 5 4 15 16 18 19 rings 6 20 29 30 31 32 33 rings 6 5 7 22 24 25 28 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00613C1F00000005 > 98.1986 > 71.151 > 10280341 67 18041830728545101621 10677351 27 14476668763552622437 11135609 127 18335978675612254327 11478447 147 17916574466329003273 11607047 74 18272364223407411318 117089 54 9006789713025957616 12013929 27 14044648564562962452 12422481 6 17603590764100332854 131258 43 16988843925943536065 13383668 362 13190346751068232433 13782708 43 14045462164031950535 14556957 393 17986683571480526289 15082195 135 18264492776054651979 15160629 131 15267346231843879906 15183329 4 18194122920229427727 15219648 34 18413101775660254137 15289351 153 17989216945861960016 15350500 185 18272648000412479704 16994733 274 17894635829963565537 19053607 189 18041571324982565340 20501277 180 18340765924108902473 20511986 3 18412831295572214782 20554085 129 18409445925488014784 21033648 29 16516268266231888699 23522609 53 17983025454009907233 23559900 14 15286789901039244971 23929065 36 17909835676180160362 2838139 119 17677338182840160311 3388396 114 16988574536720259120 3862424 121 14549016619643165213 3918712 181 18413102879323956968 4330586 98 15123515856414813172 44249763 50 18270965772932447910 44880168 125 11747210320741091000 4756326 101 18059282280243394872 5372103 7 18130219458762834840 6695519 79 18120969253931345579 9831232 110 12319460939488747213 9980921 177 16226043354085475504 > 687.49 25.77 4.84 2.65 8.34 0.52 0.51 -39.83 -4.54 -6.97 1.6 -3.99 -1.45 6.16 > 1447.616 > 392.3 > 2 5 10 $$$$