54664512 -OEChem-04232402493D 64 67 0 1 0 0 0 0 0999 V2000 -2.3974 2.5725 3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -0.1113 -2.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 2.6180 1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -2.6371 2.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.5085 -0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.9152 0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 2.8896 -1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 0.5283 1.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9014 1.8436 1.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5321 0.9622 -0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2719 2.2007 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8101 -0.6908 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.1676 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 0.0075 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 2.9526 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -0.3912 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 2.5802 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -0.2311 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0055 -1.8741 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -0.4444 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -1.9535 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -1.6343 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2617 -2.5109 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -2.2228 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -1.4876 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 3.3079 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -3.2597 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 2.1316 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -3.0309 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 2.5616 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -4.1020 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 0.4725 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 1.6753 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 1.2084 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 3.0565 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -0.6257 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -1.6032 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 3.1149 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 3.8920 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.2472 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 0.4906 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 0.1040 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 -2.0065 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -2.3629 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 0.1144 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 -1.8763 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6421 -1.7518 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.4773 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -3.5561 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.8320 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.6451 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 3.2903 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 3.8705 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 3.9891 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -4.2573 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 1.4283 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 1.5838 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 -2.0265 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 3.2370 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 3.0774 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 1.6884 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -3.8738 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -4.1567 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -5.0873 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 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 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 54664512 > 1 > 1 5 11 8 9 4 6 7 3 12 10 2 > 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 03421D4000000001 > 77.6128 > 55.827 > 107951 10 17024871717734333232 11045515 52 18044089055980062748 11135609 187 18263928907247768116 11421498 54 17987531462380226497 11488393 25 18334860575133925810 11578080 2 17968365776423136053 12293681 25 17605006977525746507 12597179 24 17897724498994719882 12788726 201 17917161528623222305 133893 2 18261686908316986264 13540713 5 18270133317839208360 13911987 19 17973741451616261764 14068700 675 18270949151330488179 14713325 29 15318825740452088193 14784336 7 18271812371396138792 17686467 74 18268975511670506570 1813 80 18130222657980447791 18365409 1 17483947187297366553 19319366 153 18053097607991383214 20600515 1 17691362418939400529 20691752 17 18116738282180369660 21344244 246 18334293214776540614 21927370 108 18118977896781569682 23559900 14 18339061732265728275 25147074 1 18200325328955236289 266924 1 18271818916678306473 3383291 50 18198069277983218732 3504750 166 17398375439786466394 4280585 95 18191853548797563042 44802255 64 17246411263448594668 469060 322 17974843978748643634 484989 97 17903087964260611374 57527295 17 18271527615232601749 6669772 16 17911789490840673496 7471813 234 18340765953344530678 > 599.55 10.53 5.04 2.07 2.47 0.48 0.82 7.56 -4.99 -7.54 1.19 1 -1.21 -3.99 > 1273.571 > 332.4 > 2 5 10 $$$$