24078709 -OEChem-05082406563D 57 59 0 1 0 0 0 0 0999 V2000 4.1646 0.1217 1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 1.7414 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 0.9443 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 0.6654 -1.5542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -2.5540 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -1.6521 2.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -3.5834 0.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -3.0257 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.6793 0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9306 1.1863 -1.0399 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6004 1.3452 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 2.7233 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 2.8723 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 3.3708 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.0131 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5081 -1.3822 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 0.4561 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -2.7736 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -2.1323 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -4.2683 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -2.1488 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 0.0730 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 1.2688 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 0.5026 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 1.6985 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.3154 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 2.5693 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3969 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 0.8387 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 0.9972 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.0311 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 3.0908 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 3.0604 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 3.2489 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 3.2864 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 4.4600 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 3.1581 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 0.9061 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -0.0986 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 0.9746 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -0.3528 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -2.0948 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -1.1322 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -2.7144 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -4.7791 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -4.3949 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -4.7908 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.1035 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -2.6427 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -2.2615 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.5405 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 1.5772 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 2.3280 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -0.4397 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 2.0391 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 3.5180 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 2.8137 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 54 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 10 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 24078709 > 0.8 > 12 71 85 45 62 83 30 31 19 86 55 81 67 80 88 41 66 8 40 52 82 61 58 74 77 68 70 47 46 84 60 87 54 49 72 73 51 64 89 69 44 79 35 23 57 32 18 78 38 43 9 36 27 59 65 53 39 29 63 16 1 42 34 24 48 7 5 25 33 2 17 50 6 56 37 26 13 11 14 28 15 10 75 3 76 22 20 4 21 > 26 1 -0.53 10 0.27 15 0.59 16 0.01 17 -0.14 18 0.26 2 -0.36 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 3 -0.9 38 0.36 4 -0.99 40 0.36 41 0.36 5 0.31 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.34 7 -0.42 9 0.27 > 7.2 > 11 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 5 6 16 cation 4 18 19 20 21 hydrophobe 5 5 6 7 8 16 rings 6 17 22 23 24 25 26 rings 6 9 10 11 12 13 14 rings > 27 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 016F69750000000C > 68.3577 > 55.823 > 10006869 2 17612622289585887617 105312 117 18340782506612856492 10764073 3 15723867660153540088 107951 10 18115609100886870546 121448 382 17846197982692987749 12160290 23 18195236935085861409 12422481 6 17546411537517731114 12788726 201 18121206838647208890 13134695 92 17251449891056305055 13149001 5 17762653627613819091 133893 2 17977085887130923679 13583140 156 16805323326905925465 13681431 1 17549542903488271403 14713325 29 18269560601209283863 15163728 17 18340216184603867748 15906896 17 18337106890279596562 16752209 62 18055625364308173894 1813 80 8069734239188382889 20567600 347 18342450414075175095 20600515 1 12324517568127660583 21524375 3 18410282601885785273 21756936 100 18334018328205997160 22907989 373 18123472944885888980 23419403 2 17765481652824092395 23598288 3 17975146648913829342 238 59 17842860852954015142 25222932 49 13124549828290405297 3027735 51 17774159153320262726 474 4 18264769857316865737 59755656 520 17201670871970958978 633830 44 18267590108794672965 6438718 38 18265338481016653624 81228 2 17979343493529416201 9862522 239 18339938120009940434 > 514.02 7.92 4.9 2.06 4.61 4.27 -0.26 -11.52 0.54 -1.34 1.32 -0.2 1.16 -0.59 > 1075.888 > 290.6 > 2 5 10 $$$$