51359299 -OEChem-04242404443D 78 83 0 1 0 0 0 0 0999 V2000 -7.1472 -1.4964 -2.5296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -1.1993 1.6585 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 1.5842 0.5461 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 1.5562 -2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -1.4399 2.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -2.1541 1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.6164 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 2.3264 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 -4.2203 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.8388 0.4047 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2439 0.8278 0.3907 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4808 -0.1261 0.8555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2117 1.1656 0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7007 -1.0978 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -0.4338 1.1987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1036 1.7950 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.3968 -0.9164 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2327 0.9235 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -0.1393 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -1.4484 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 -1.3974 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 0.3643 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 2.7379 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -1.8282 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -2.0002 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -1.0299 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -2.6839 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 0.5091 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 1.4562 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -2.7594 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -2.9314 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 4.1027 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 2.2854 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 -1.9487 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -3.6027 -2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -3.3109 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -3.2351 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 1.7457 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 2.6928 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 2.8376 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 5.0153 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 3.1980 -3.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 4.5629 -2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 4.1599 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 -4.7442 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 0.1408 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 1.8848 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.4904 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.9703 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -0.1261 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 2.7026 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 2.0917 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.5600 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.2051 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -1.0373 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -1.4064 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.7073 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -0.0221 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -2.9929 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 -0.3269 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 1.3748 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -3.0512 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -3.3175 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 4.4819 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.2250 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 -4.6052 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 -3.9620 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 1.8447 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 3.5333 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 6.0780 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 2.8456 -4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 5.2732 -3.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 4.2923 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 4.9825 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 4.2405 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -5.3070 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -3.9600 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3309 -5.4517 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 18 2 0 0 0 0 9 36 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 31 2 0 0 0 0 25 57 1 0 0 0 0 26 34 1 0 0 0 0 26 58 1 0 0 0 0 27 35 2 0 0 0 0 27 59 1 0 0 0 0 28 38 1 0 0 0 0 28 60 1 0 0 0 0 29 39 2 0 0 0 0 29 61 1 0 0 0 0 30 36 2 0 0 0 0 30 62 1 0 0 0 0 31 36 1 0 0 0 0 31 63 1 0 0 0 0 32 41 1 0 0 0 0 32 64 1 0 0 0 0 33 42 2 0 0 0 0 33 65 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 44 1 0 0 0 0 41 43 2 0 0 0 0 41 70 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 M END > 51359299 > 1.2 > 1 14 24 10 26 28 12 21 13 27 18 9 22 20 17 16 25 8 3 19 2 6 15 5 11 4 7 23 > 61 1 -0.18 10 -0.85 11 -0.85 12 0.36 13 0.06 15 0.5 16 0.36 17 0.5 18 0.45 19 0.06 2 1.45 20 -0.14 21 -0.14 22 -0.01 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.45 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.14 41 -0.15 42 -0.15 43 -0.15 44 0.14 45 0.28 5 -0.65 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.65 9 -0.36 > 8.4 > 12 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 12 13 17 18 19 rings 6 11 12 13 14 15 16 rings 6 20 24 25 30 31 36 rings 6 21 26 27 34 35 37 rings 6 22 28 29 38 39 40 rings 6 23 32 33 41 42 43 rings > 45 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 030FAE4300000001 > 123.1235 > 61.006 > 10010297 198 18116173179873573388 11331351 85 18196656181923847472 12107183 9 18057884637043168379 12633046 712 18113914752977896715 12788726 201 17987511671387431623 13540713 5 18342460352450182145 14068700 675 18269541776884700330 15021287 119 18263929847464992379 15082195 135 18261666082036002630 15219462 58 18197498634836139521 15324884 4 16877949385603218842 15361156 5 18338525123352378690 15392192 29 18265623078767872634 15444296 121 17975435519909068344 21792964 463 18262808501105166165 22182313 1 16298384699363747813 22440779 20 16155133581251470541 23559900 14 17240751900705785762 4173938 77 18260269603236468342 44880168 125 17767112108742049514 5028188 123 17917710172737464994 5081480 168 17749119859056256598 6058803 2 18341898519072310881 > 890.47 15.77 6.59 3.49 3.7 1.99 1.01 -7.36 1.05 -8.2 2.41 2.84 1.14 -10.86 > 1906.676 > 490.5 > 2 5 10 $$$$