5280795 -OEChem-05032420563D 72 74 0 1 0 0 0 0 0999 V2000 -6.6365 -0.6900 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 1.2867 0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4804 0.4095 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2181 0.1800 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9307 -0.8174 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.9016 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.2852 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.0789 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1547 0.7401 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 2.0650 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.3379 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.0457 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1405 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 2.3316 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.1554 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.4595 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -1.4392 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.7067 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -1.9863 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 0.7066 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -0.8761 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -2.8353 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 -0.3335 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7286 -2.1737 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 -1.5944 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 -1.3497 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.0562 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.2659 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -1.7295 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.7215 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -1.8959 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.7183 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 2.0329 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 3.3008 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 1.3901 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 2.5726 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 1.4121 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 2.8425 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 1.6047 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 3.3180 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 2.8732 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 2.0291 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -0.6812 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 0.6833 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 3.1612 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 2.7014 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 2.1368 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.8114 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.3615 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -0.9869 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.2734 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 -0.9309 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.6448 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -2.6294 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 1.5337 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 1.1241 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -0.2890 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -1.3074 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4027 -0.1962 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -2.2348 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -3.3532 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -3.5994 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0579 0.1002 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -2.5855 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -3.0191 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 -2.3585 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.3570 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 -2.2969 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.5914 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 -0.9711 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 5280795 > 1 > 1 7 8 3 4 5 2 6 > 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 > 8 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings > 28 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 0050941B00000001 > 81.7345 > 40.667 > 10 15 13110955453232874514 10076449 9 18343591724973417942 10319688 67 12319444477216673110 10692045 39 14117526407132751612 11646440 116 10447649144929084843 117089 54 17700143102126100030 11963148 33 18041266725480823594 12011746 2 17967527978331654819 12236239 1 18342171215763531289 13533116 47 18060135470884851048 13617811 41 17458345226520927244 13673619 4 18341894074324491312 13782708 43 18343299262562996390 14028597 1 14548744971504654566 14117953 113 18187355542129975495 14251764 18 14979952584236018738 14251764 30 18342459240201248002 14556957 393 15647623250528360766 14767858 380 16805326574396469202 14904525 67 11026055968653407575 14955137 171 18413388756552104544 15131766 46 16484130782139357016 15183329 4 17313105245853833242 15276724 80 12685356432419386743 15352257 5 18273216395936247406 15361156 5 17168145646365691463 15510800 12 18409176527833434851 16994733 274 12468643854319796998 173720 79 14549017689132069824 18222031 100 17894624868257778928 20028762 73 18336540603110511634 21267235 1 18114184155539373297 21315759 40 16988559130366020787 21424621 283 9871751299286102884 21682296 61 18272656709983455658 23522609 53 17096941157044643996 23559900 14 17968932132633820745 23569943 247 18054513513097724362 23576562 1 16733838630482479103 3004659 81 17167857591003399537 335352 9 17822005407594609749 4340502 62 16128657474345356468 437815 12 18411703183667160408 46194498 28 18334577933091837508 474113 269 17489580152637079061 504579 68 17240203231127960894 5104073 3 14548433882917692178 5265222 85 14634878560719176161 563151 248 16487248880992648846 59755656 215 18186799149874437178 9831232 110 18411136901399677958 > 570.36 21.39 2.65 1.72 0.18 0.2 0.22 -17.16 7.01 -2.21 0.64 -0.85 -0.09 2.54 > 1167.254 > 330.1 > 2 5 10 $$$$