44484023 -OEChem-05082411483D 78 81 0 1 0 0 0 0 0999 V2000 -0.6784 3.1285 -9.0758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 1.6773 -3.2248 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -0.8969 -0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.4572 4.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -3.6778 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -5.9927 -2.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.4865 -3.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 2.8832 -2.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -3.6376 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.2756 -2.4689 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4703 0.1144 4.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -2.2273 -1.5509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5247 1.2026 6.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -0.8039 -1.3834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2182 2.4187 7.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 0.9255 7.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -3.0163 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 3.6465 7.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 2.1708 7.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 3.3207 8.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.0617 -2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -4.9557 -0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1380 -2.1754 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 1.3516 5.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -3.0924 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -1.7060 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -0.6481 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -0.1422 3.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -4.9426 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -5.9974 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -1.4526 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 0.6647 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 0.9139 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 2.3357 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0866 -4.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 3.4012 -5.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 1.0942 -5.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 3.7235 -6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.4164 -7.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 2.7310 -7.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -2.7775 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 0.3353 6.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -0.2207 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 2.1516 8.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 2.6796 6.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 0.5344 8.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 0.1469 6.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -2.3659 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -3.8227 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 4.0843 6.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 4.4217 8.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 2.4824 6.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 1.9297 7.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 4.2091 8.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 3.0559 9.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -0.6360 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 0.0332 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -5.2230 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -1.7566 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -3.1817 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -1.5727 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -0.7107 5.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -5.0734 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -4.0027 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -5.9294 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -7.0044 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -5.9201 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -2.2731 3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 1.4973 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 2.0967 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 2.4166 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 3.3002 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.9523 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -5.9467 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 4.1886 -4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.0634 -5.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 4.7518 -6.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.6328 -7.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 29 1 0 0 0 0 6 74 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 10 34 1 0 0 0 0 11 24 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 73 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 44484023 > 1.2 > 1 24 56 42 55 69 74 18 53 23 26 43 52 27 48 54 21 50 49 32 61 51 40 2 58 33 57 63 15 46 44 70 67 17 29 45 68 39 22 65 25 66 10 11 35 41 13 8 9 38 59 12 5 75 47 37 34 30 31 71 73 16 62 76 20 6 36 60 7 28 3 4 14 19 64 72 > 41 1 -0.18 10 -0.85 11 -0.55 13 0.06 14 0.28 17 0.3 2 1.45 21 0.36 22 0.3 24 0.57 25 0.54 26 0.09 27 0.08 28 0.12 29 0.28 3 -0.36 31 -0.15 32 -0.15 33 -0.15 34 0.36 35 -0.01 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.18 5 -0.57 6 -0.68 62 0.37 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.65 9 -0.66 > 11.2 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 13 15 16 18 19 20 rings 6 26 27 28 31 32 33 rings 6 35 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6C5B700000001 > 107.2432 > 55.844 > 10190206 1 15022353102873219190 10290309 65 16393155991613251235 10369192 42 15597977006326324844 11135609 187 15746878407093675317 11297750 10 14876282046756807407 11443803 9 15091315468325130103 12522641 68 15747443650917951490 12539765 74 15822599621409499792 13248334 5 15534649487036325794 14068700 686 15602201274218542708 14294032 229 16102106506186211474 14415360 78 15819221981903384253 15198563 99 15306653906098348862 15324884 4 17256742033383447298 15439362 3 15676791142261178650 15513586 35 15293725659558393928 15890870 6 15817529738470558016 16114785 44 15669191377887890842 16126227 98 15672004998062599100 16993438 75 15811339535387449259 17899979 129 15965589939869459005 18393751 57 15525356440775417416 19304144 158 15236844529644593956 19319366 153 15319033161169241910 20505436 4 15104550414717190036 20554085 129 15028828105374017265 20691028 202 15671723531628779744 21033648 29 15742937774451382728 23522609 53 15399835223055576477 24180151 214 15610370852044973031 25019877 29 15742657339463197900 4073 2 15961648182115034565 4112364 45 15018421030343547873 4403749 210 15885647812573563103 4516262 110 15242187142653956436 5219985 13 15672004955217934392 6057620 51 15317061771101913756 6695519 79 16900103403159205167 9981440 41 15887899565300992963 > 778.74 21.82 7.92 1.63 9.81 13.37 -0.84 -43.41 -1.85 -2.45 0.93 -0.23 0.7 0.98 > 1619.492 > 443.8 > 2 5 10 $$$$