59760987 -OEChem-05062401413D 73 75 0 1 0 0 0 0 0999 V2000 -6.8784 1.4621 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5556 -2.3734 0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -0.0539 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2963 -1.1604 -0.9233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0610 -0.4194 -1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4068 -2.4247 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -1.9310 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 1.3786 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.3693 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0561 0.5274 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -0.1450 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.3912 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 1.9726 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -0.1090 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -2.5331 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 0.1666 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.4031 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 0.8543 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 1.1085 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 0.6226 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 0.7475 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 1.7574 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 -0.6431 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 -0.0866 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 1.9231 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 1.3411 0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1519 -1.0794 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2770 -0.0990 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -1.4227 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.9215 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -0.2814 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -3.0705 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -3.0193 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -2.4065 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -2.1842 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 1.4153 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 1.7294 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -1.6561 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -1.1705 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.4528 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 0.2202 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 2.5361 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 3.3663 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 2.0810 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 2.7164 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 0.5947 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 0.3838 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -3.4331 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -2.8398 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -2.2783 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -0.8943 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 -1.0532 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.9306 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 1.5248 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 1.3923 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 2.1649 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7444 -0.0274 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 1.8605 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 2.7439 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0178 0.4686 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5669 -0.1850 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0911 -1.0988 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7906 2.6076 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 1.7264 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 2.4324 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7073 2.0132 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 -1.1354 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1928 -0.4036 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4987 -0.1658 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -2.4516 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -1.0595 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6656 2.3875 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3776 -2.6013 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 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 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 59760987 > 1 > 2 16 14 10 5 7 11 12 4 19 13 17 15 9 18 6 3 8 1 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 038FE15B00000002 > 82.8611 > 50.806 > 10 15 18409728474422742498 10165383 225 18131067143946969552 10483366 6 9439410129432512828 106641 1 18412826910251894818 10670039 82 12607409870929168171 10835480 77 18340486656512526413 11135926 11 15285352916771426811 11315181 36 18202003214560273265 11408170 108 14201664318683477296 11410812 94 17386268954024086415 12516196 113 18409735028115756669 13540713 4 18049438150501426004 13811026 1 18409731742413150994 14251764 18 18408884057824088652 14279260 333 11386353838372658005 14461889 52 18410013239202587986 14849402 71 17988924496015129376 14856354 85 13542456575593306773 15183329 4 9583524213554002580 15301273 46 18341896264662535382 15461852 350 16916779700317691517 15728490 51 18202280338002052607 15849732 13 18343585153056309364 16090146 7 12679184976773411014 17093844 174 18040999523581496745 18603816 31 15285647633343548153 18608769 82 18341891914003011352 21130935 74 18340775827580371939 21150785 3 14045739326982639360 21365058 27 16415764136902646710 21521721 280 18131351882466160222 21792934 111 18337105654003806956 22224240 67 18342174462484364046 23559900 14 18410576189477606553 23576562 1 11743249845276349536 24771293 8 18343867701437630060 4073 2 18340775849629805675 4093350 32 16702026353613850772 437795 51 17703788133257499320 4403749 210 18413666916215009047 5104073 3 18192710047587074344 5758199 1 18060137635321293542 59682541 35 18335983151389975224 9689198 14 16988565701993089912 9709674 26 18189069741029462995 9953998 17 18113899368383339096 > 585.07 24.72 2.44 1.28 20.71 0.51 -0.23 -6.81 -10.77 0.02 0.5 0.33 0.13 1.61 > 1198.724 > 338.9 > 2 5 10 $$$$