24415317 -OEChem-05042421553D 54 57 0 0 0 0 0 0 0999 V2000 5.5209 -1.2474 1.4387 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.0440 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 2.9388 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.1944 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 0.0688 -0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 -1.0413 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -1.2202 1.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.6090 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.8601 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 0.9083 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 1.7103 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.3428 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.1932 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 0.4515 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 -1.0147 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -0.2858 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -0.3826 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.2130 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.1552 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -1.4461 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2217 0.0208 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 3.0896 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 0.0932 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5052 -1.1293 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4493 -0.4055 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0101 -1.1842 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 3.8040 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6753 -2.4047 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6375 -0.1048 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -0.7647 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9680 -2.5455 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -0.2458 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5953 -1.4662 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 2.4573 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -1.2029 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.9421 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 0.8982 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 -0.4365 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -0.9758 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -2.0117 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 0.5857 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 3.6789 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 2.1135 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 -1.4537 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 -0.1684 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 -1.8751 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 4.7822 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 3.2324 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 3.9463 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1980 -3.2538 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 0.8694 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4861 -3.4957 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4198 0.5939 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6018 -1.5760 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 23 2 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 46 1 0 0 0 0 7 30 3 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 29 51 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 24415317 > 1 > 1 21 29 62 51 39 61 74 96 37 82 9 89 79 40 35 107 15 42 38 105 52 3 67 66 17 73 18 58 81 46 71 31 48 102 26 16 22 108 99 43 68 84 23 7 44 86 25 77 24 78 76 19 111 27 36 91 12 20 30 75 94 33 112 97 106 11 90 104 28 54 109 70 72 53 69 92 55 45 56 13 95 88 14 103 34 98 49 32 65 100 110 64 101 4 80 59 93 2 57 83 50 85 6 63 60 10 5 41 47 87 8 > 46 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.04 16 0.23 17 0.33 18 0.11 19 0.34 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.57 24 -0.15 25 -0.15 26 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.49 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.56 8 0.03 9 0.08 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 15 16 17 rings 6 15 16 20 21 24 25 rings 6 26 28 29 31 32 33 rings 6 8 9 10 11 12 13 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 01748C5500000001 > 106.2961 > 50.835 > 10076449 9 18113899368504716587 10162869 55 16660083313719592406 10190206 1 13045934686879587823 10299344 5 18113900463579089007 10533779 47 16988853748328371086 10625338 86 14979961346191141483 11135609 99 18188212112747832223 11181472 205 11095893679000418830 11200772 48 13334744539359889153 12539745 222 18334293142105312941 12741549 16 18408323290163558133 12838862 33 11674877814673707924 13150687 139 11169905057175913185 14068700 675 18335420174970885220 14150022 121 17346606231613592809 150020 25 14418137339467397495 15274700 256 18413669120002204320 15347590 135 18202003196373179626 15419008 145 18130795547495734737 17852330 162 14780131777779357622 1818759 1 18186240632079332255 18335252 98 18408323264081965366 20105231 36 18202567259662173510 2026 5 17385715851196570763 20721686 146 10735892664160608531 21267235 1 18334293175599329356 21927370 108 18201721734355464265 232437 2 17894912935924801831 23569917 315 18042400232871967218 23576562 1 8357670986012085323 23729398 52 18116157859857611100 25269216 80 18200606817665883076 306946 40 16056886789741562793 3092352 35 18260548902432464542 3178227 256 17561081419271057534 3552219 110 18411704291975223988 4173938 188 18040710390609311960 45266715 3 13840259256900040448 4760202 170 8141788497050305694 5219985 9 18408603677990672973 54039377 194 18113617898160791623 57303763 39 18270682112145106742 57527295 17 16226594187962924773 57527452 28 17749391468488144595 58083652 198 17987782112577705229 5937810 71 10954001673709564543 9953998 17 16415195698482206551 > 650.42 33.78 2.66 1.65 6.74 2.53 -0.3 -27.04 -7.87 4.6 -1.64 -0.54 0.42 -1.54 > 1401.235 > 357.5 > 2 5 10 $$$$