2041787 -OEChem-05241323553D 59 62 0 0 0 0 0 0 0999 V2000 0.7143 -2.7175 2.6759 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 -2.5395 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -3.2661 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -0.3423 1.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 1.1317 2.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.1293 3.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -1.2061 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 0.9846 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.8966 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 2.0540 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.9989 2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -1.2025 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 -1.1336 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 2.6051 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.5368 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 4.1220 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -1.9984 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 3.6391 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 3.5708 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -1.7560 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -1.6872 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -3.0317 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 5.2275 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -2.5307 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -0.4164 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 1.1290 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.9725 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.8954 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 -2.2467 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -0.1941 -2.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 1.6738 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 1.9612 -3.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 -2.2648 -3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.0203 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.8952 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 2.2392 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 2.1164 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 4.0589 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 3.9367 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -2.0081 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -1.8736 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -2.5489 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -4.1081 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 4.8168 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 5.8404 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 5.8954 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -0.7353 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -1.9854 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 1.3298 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -3.0044 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -1.2506 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.6281 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 2.7043 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 2.7066 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 2.4801 -4.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 1.3448 -4.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1061 -1.5211 -3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -3.2403 -3.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 -2.0541 -4.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 11 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 13 21 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 33 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 2041787 > 1 > 1 66 62 67 54 53 9 75 61 55 59 70 47 42 29 63 64 73 69 38 28 49 34 3 7 44 58 23 12 14 18 25 36 17 11 57 72 39 60 68 56 50 74 40 27 45 37 46 21 19 8 52 43 5 22 16 71 33 20 6 32 26 41 24 13 15 51 10 4 48 30 35 65 31 2 > 45 1 -0.29 10 0.05 11 0.24 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.29 23 0.14 24 0.57 25 0.12 26 -0.14 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 47 0.37 48 0.15 49 0.15 5 -0.34 52 0.15 53 0.15 6 -0.34 7 -0.55 8 0.13 9 -0.02 > 9 > 9 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 5 8 cation 3 4 6 11 cation 5 4 5 6 8 11 rings 6 10 14 15 16 18 19 rings 6 25 26 27 28 30 31 rings 6 9 12 13 17 20 21 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 001F27BB00000001 > 114.0913 > 48.169 > 10305334 12 15094331668938373924 10871710 139 17976581399972220404 10985338 15 18057886844672891377 11070050 100 11099237169105753533 11421498 54 18409169938915668378 11578080 2 17988353776829457544 12156800 1 18128516215838894780 12160290 23 18128824045199118779 12741549 16 16522657532142071297 12788726 201 18117022024604393656 13761468 95 15868906721912924654 13911987 19 17538598747282328478 14068700 675 17973689598777056538 14114206 34 18265912404442672717 15448158 6 16199058057326901311 15484559 13 16758275452687530365 15664445 248 17982429784077382513 15815584 197 17907551964120494035 17921350 177 17615444392278677574 20691752 17 18200303450244287219 21857420 4 17832378212585646445 25223398 141 17907559356160506785 26353 1 18199753720495296229 3388396 114 18191605227295734260 340366 18 17688044015363306970 376196 1 14924767051570985831 5081480 168 18127973225384332333 508180 173 15866856999841529974 > 651.31 7.91 5.73 4.14 0.81 6.02 2.25 -2.05 9.61 4.84 -0.25 -0.21 -1.42 -5.6 > 1397.426 > 362.5 > 2 5 10 $$$$