6391124 -OEChem-04252404083D 60 63 0 0 0 0 0 0 0999 V2000 4.6642 1.1796 0.2373 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.0004 -0.4214 -0.7817 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -3.3046 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -1.0766 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.0989 1.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.5602 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -1.0508 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -0.5304 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 0.5198 -0.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -2.3232 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.5577 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 -0.2752 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 0.7490 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -3.4797 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 1.4742 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 1.1135 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.5303 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.3557 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 0.4315 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 0.4372 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 1.1893 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 0.0148 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 0.3497 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 1.4844 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -4.3684 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 0.5577 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8796 1.3093 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 2.4440 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 0.0974 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9368 0.2797 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1497 2.3565 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6768 0.7817 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5696 -0.4596 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0495 0.5447 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9422 -0.6967 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6822 -0.1945 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -2.2802 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -2.4742 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -4.4206 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -3.5245 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 2.4264 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 2.1211 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 0.0236 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 1.5452 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 -0.5758 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -0.4640 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 1.5604 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 1.6541 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 0.1231 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -4.1822 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -5.3222 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -4.4116 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 1.2409 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6737 3.2593 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8949 3.1037 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 1.0655 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 1.3593 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -0.8806 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6261 0.9356 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4365 -1.2720 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 36 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 M END > 6391124 > 1 > 3 50 93 63 52 67 77 89 54 68 91 82 34 30 61 14 21 65 41 37 45 15 10 66 88 40 56 49 70 29 1 24 25 84 38 16 53 64 92 57 76 6 69 86 47 18 13 81 33 43 28 62 11 9 8 87 36 83 79 51 48 31 42 55 35 4 19 17 90 72 75 73 12 27 59 22 60 85 26 2 32 71 58 20 80 44 74 39 23 5 7 78 46 > 51 1 -0.24 10 0.3 11 0.62 12 0.65 13 0.12 14 0.28 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.34 27 -0.15 28 -0.15 29 0.57 3 -0.56 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.42 8 -0.63 9 -0.55 > 10.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 12 13 rings 6 16 17 18 19 21 22 rings 6 20 23 24 27 28 31 rings 6 30 32 33 34 35 36 rings > 36 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0061855400000003 > 107.1126 > 45.684 > 10076449 9 17775567546527704985 10162869 55 18201721781710659904 11443803 9 16298102099295958385 12089408 11 17418101987983345433 12120059 9 17749392567799345819 12522641 24 16415190218003684440 12522641 33 18333452054079563098 12728208 25 16917076555214079999 12838862 33 18342452669112100144 13383668 1 18041272168232431114 13617811 41 18343585153705870672 14118638 360 18343306929132776936 14344974 52 17603867854005228121 14400156 260 17846487154842008086 14400156 350 17531823458596993924 15065858 18 18113899364652880447 15510794 2 18114183047427469419 15840311 113 14129061439686387356 16728433 110 17346313834877920017 1818759 1 15482673489964627469 20105231 36 14117528631915735444 2026 5 18128816336118730119 20771845 171 18260555511880139686 20812841 46 7997974561842158332 21591340 7 14418135149282249801 21779490 16 18042674006365921074 232437 2 14764351552664566797 3092352 35 13840264810846752345 45377200 153 15195279871994056909 4874694 18 18260550034916532274 5028188 123 18259981597128367621 5381727 24 12757153498595113433 57303763 39 13254501124097625892 9962374 69 15841262727426652753 > 699.02 40.42 2.79 1.6 88.04 4.01 0.19 -6.51 -15.38 -10.16 -0.14 0.63 -0.07 0.12 > 1497.81 > 390.1 > 2 5 10 $$$$