17585426 -OEChem-05092421443D 53 55 0 0 0 0 0 0 0999 V2000 -1.5869 1.5886 0.2521 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 2.6449 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -2.8324 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -2.5596 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 1.1095 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -0.4214 -1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 2.2227 -1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -0.7261 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.0428 0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -0.6173 0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 1.4847 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 0.1992 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.3710 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 1.6276 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 2.8928 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 1.5966 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 1.4682 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -0.6461 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -0.1218 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -2.0615 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -0.0985 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -4.2497 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -4.9175 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -0.3283 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.1446 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 1.3987 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -0.6845 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 1.8236 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -0.2595 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 0.9944 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4353 -0.0121 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -0.6520 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 3.6520 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 3.3034 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 2.5541 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 0.7879 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 1.5536 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0018 2.3776 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3415 1.4493 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0313 0.6008 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.7395 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 -4.4825 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -4.6061 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.0419 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -6.0038 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -4.6764 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -4.5547 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -0.5282 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -1.6664 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 2.7992 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 -0.9055 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9929 1.3251 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 1.8068 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 44 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 17585426 > 1 > 1 16 24 18 36 38 14 41 46 21 11 20 44 37 6 42 34 27 48 26 30 45 47 19 7 13 43 32 25 39 28 23 5 31 40 35 17 4 29 15 10 2 9 3 12 33 8 22 > 35 1 -0.08 10 -0.43 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.69 22 0.28 24 0.54 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 4 -0.57 41 0.37 44 0.37 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 6 -0.57 7 -0.53 8 -0.49 9 -0.43 > 9.8 > 12 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 3 11 16 17 hydrophobe 5 1 13 14 18 19 rings 6 2 11 12 13 14 15 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 49 > 010C551200000001 > 82.3503 > 62.545 > 10 15 18186806867656186025 10165383 225 18342739577697570777 10190206 1 18200578277687569447 10411042 1 17906732858688170727 10595046 47 18262798614052916470 10835480 77 18202001040963832408 10906281 52 17988376887816172905 10940486 97 18263927798639186748 11007060 377 18272378538279610449 11135609 187 18339640019906150809 11227688 84 17259901248365418167 11719270 70 17989203712656479270 12107183 9 18262790749978912682 12236239 1 18040435490357151112 12616971 3 17167868590556855606 13911987 19 18337940192188879229 14040222 383 18341046406361625123 14790565 3 18195532493661521849 15131766 46 14637440504353346654 15183329 4 18272374161355092160 15400415 2 18411417315493196290 15419008 145 17750784464575902760 1577012 14 18260548957449114988 15927050 60 18341326713266473759 16126227 98 18341899580414308977 16989713 51 17487611051164814207 18608769 82 18410858789556303443 19319366 153 17894906291621003723 20511986 3 17968083227614507312 21150785 3 16917344831455459973 23559900 14 18201148953237603601 249057 3 18408042909885756684 25019877 29 18341898459412027663 32027 91 17985563152237219398 335352 9 18341323449644378757 4073 2 18186806915760643570 4325135 7 18410011027299627028 5265222 85 18340767130265647307 6327066 14 18263637386579448349 6669772 16 18271248197250567887 6700243 42 17623330394616252934 9831232 110 8141269557805874768 99344 41 18410006638286246778 > 571.08 21.98 4.07 0.92 26.83 6.12 -0.03 -15.36 -0.8 -5.17 0.43 0.22 -0.24 -1.07 > 1206.897 > 321.5 > 2 5 10 $$$$