3642374 -OEChem-05221307193D 55 59 0 1 0 0 0 0 0999 V2000 -6.6009 0.5759 -1.8208 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -2.8621 1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 1.0392 -1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 4.5674 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -1.2358 0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.1347 1.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.8207 1.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.7152 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4673 -1.5606 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -2.3990 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 0.6772 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -2.2523 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -1.8560 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -0.7778 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 1.5004 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -1.2604 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 1.1727 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -0.7917 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -0.3049 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 2.8054 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 2.4776 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.1323 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.8131 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 3.2940 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -0.3345 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 0.1523 -2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.4454 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -1.2355 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.1063 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4315 0.1375 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 1.2346 -2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 0.5107 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 5.0024 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -0.9096 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -3.8570 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 0.5712 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -1.1125 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -0.2979 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 3.4420 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 2.7919 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 0.3101 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -2.6923 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 -0.3376 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 0.5155 -3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 1.3265 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -1.6731 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 2.2420 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.0975 -2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 0.5073 -3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.9810 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -0.2421 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 1.2711 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 4.4187 3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 5.0099 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 6.0374 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 3642374 > 0.8 > 1 7 5 3 4 6 2 > 45 1 -0.19 10 -0.24 11 -0.14 12 0.71 13 0.23 14 0.12 15 0.08 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.36 30 0.19 31 0.28 32 0.14 33 0.28 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.48 6 0.3 7 -0.71 8 0.62 9 -0.18 > 5.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 12 rings 5 6 7 9 10 13 rings 6 11 15 17 20 21 24 rings 6 14 18 19 25 26 30 rings 6 16 22 23 27 28 29 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0037940600000001 > 134.7434 > 50.998 > 10006869 2 17834977277621701217 10165383 225 17967255300033606751 10675989 125 18335699455467402884 11112241 14 17628343081059495376 11115154 58 18131345281576374677 11578080 2 17898576637713081004 12293681 160 18335143081208593322 12522641 24 18340204211410958979 12788726 201 18340767022960030152 13149001 5 18265330784161355387 13911987 19 18335428966927020470 14955137 171 18272100425993656363 15775530 1 17687748654609570666 1601671 61 17821725026769423415 20642791 239 17968387830964058124 20715895 44 17603578595772395710 23558518 356 17690001137212623907 23559900 14 18267308814734245828 350125 39 17895764027382915451 394222 165 16951116262536078682 465052 167 12535339142791545487 469060 322 16952284051111077426 5171179 24 17979075212407993442 5265222 85 16388481165131858828 70251023 43 17902788561653142003 9981440 41 16905502249737790217 > 639.3 10.43 4.38 2.4 1.71 5.93 0.6 -3.01 8.16 -0.63 -4.57 0.49 0.52 0.2 > 1433.577 > 342.8 > 2 5 10 $$$$