70578201 -OEChem-05042418583D 57 58 0 0 0 0 0 0 0999 V2000 -6.1826 -0.1054 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -0.9342 0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.8625 -1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 3.5919 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 1.7257 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 0.4947 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 1.2485 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 1.9982 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.8378 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 1.3827 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 0.2223 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -0.2152 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.3692 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -1.4018 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 1.8623 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.0973 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 2.0118 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 1.1305 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -0.8293 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 1.4817 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -0.5422 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3144 -2.1969 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4528 -2.7710 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9071 -1.7416 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2298 -1.9380 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3258 -3.5425 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9737 -2.7209 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8670 -3.2231 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1895 -0.9607 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.6244 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 1.5943 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -0.4390 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -1.9637 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -1.2829 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 2.9117 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.6118 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 3.0928 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 1.6540 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -1.8762 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 0.4149 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 -0.1419 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 0.2368 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0524 -2.3155 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -2.5354 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4273 -4.5803 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3233 -3.0933 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9203 -3.5596 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9606 -2.2462 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0748 -3.7363 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3351 -2.1660 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1424 -3.9139 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3385 -3.7354 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 -3.0173 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7243 -0.0296 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 -0.6967 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6694 -1.4100 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 3.2094 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 57 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 3 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70578201 > 1 > 1 25 117 89 32 6 8 50 46 70 44 113 19 94 101 55 22 69 24 102 107 16 37 53 104 41 47 66 75 26 95 74 85 82 109 52 29 11 48 36 51 87 49 110 56 116 71 62 61 17 73 121 34 67 21 88 9 83 84 119 115 98 42 97 120 27 63 78 77 13 58 80 90 57 43 30 99 2 100 23 39 93 72 40 68 111 92 108 15 35 91 54 14 60 112 7 28 79 114 96 86 106 45 59 65 64 105 103 76 81 12 5 31 4 3 38 118 18 10 33 20 > 41 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.47 14 0.42 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.42 22 -0.29 23 -0.28 24 -0.29 25 -0.28 26 0.14 27 0.14 28 0.14 29 0.14 3 -0.53 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 5 0.09 57 0.45 6 0.08 7 0.03 8 0.08 9 -0.15 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 23 26 27 hydrophobe 3 25 28 29 hydrophobe 6 5 6 8 9 10 11 rings 6 7 12 15 16 18 19 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 0434F01900000001 > 88.2408 > 40.596 > 10 15 10663807569605313260 10280341 67 9799694779259608867 10533779 1 9727641579332154835 11409948 8 18130495411112482874 11421887 21 11675419826430238663 11578821 258 8790013269455150006 11607047 74 18194402415248210356 11756154 67 18334858359700985903 13248334 5 17834393802595565297 13668630 136 18413105048360984200 14202775 3 18128821838583922110 15064986 266 17676216749488867481 15152005 77 18202279226165114959 15198563 99 17095508601405677381 15350500 55 9007060166536000272 15773216 30 18193561301289626756 16067689 68 17988937660870269139 18643901 69 18260267452254509541 2026 5 18411983529432176814 20721686 146 10809351036249764898 20982279 24 17896893235058401883 21130971 5 17968669332465369563 21130990 3 18410015472643740387 21267235 1 18341332206803159328 21307412 95 17750233768290271411 21585481 151 18343585153489150827 21585482 111 8790881891929762774 21781055 127 12463569621997489592 22899556 56 17346052087308589889 23522609 53 18120686688977387289 23523787 8 15719386274455929825 23523788 1 17346612858436719077 25242607 90 18271799163991590443 255183 451 18334012830252531613 2835820 83 18413108394494565815 2851757 41 18412832395010424278 3918712 181 8430323428235159375 393628 179 9367353617864253395 406291 66 18413107277312003611 4330586 98 17968388934917950080 4339292 15 18260546732028379722 44802255 64 13190342366381039009 54039377 194 18412827988542069158 5718773 13 18410007776051068835 58083652 198 15266474255432137448 5937810 71 12757140248362451671 636775 72 8069734187875738902 636775 8 18411985728686807190 6691757 9 14764337228896056813 9980921 7 10375874053224797779 > 573.33 35.47 4.09 1.13 25.65 1.11 0.18 51.79 5.04 -4.98 1.04 -1.15 -0.04 2.28 > 1192.717 > 326 > 2 5 10 $$$$