44499857 -OEChem-05052423043D 74 77 0 1 0 0 0 0 0999 V2000 2.9538 4.2490 2.0320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 4.9697 4.9871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -0.7472 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -1.4574 -5.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 0.8191 -4.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -2.6375 1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 0.5934 -4.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 1.5328 0.5061 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0729 -2.2445 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -2.4204 2.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.6607 -2.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7712 0.4742 -1.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5653 1.4439 -3.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 0.6035 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 1.2760 -5.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4032 2.9824 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.7782 -4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.4563 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -1.4896 -3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 0.6879 -6.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 1.1870 -6.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 0.9021 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 2.0226 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -2.2020 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -2.2659 -3.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 1.9206 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -2.9623 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -2.9932 -2.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 2.5530 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 2.2321 3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -2.4542 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 3.4972 2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 3.1760 4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 3.8087 3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -2.5849 3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -2.5196 4.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -2.8125 4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.6818 5.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -2.9750 5.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -2.9096 6.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 1.7688 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.4291 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.0154 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 2.3986 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -0.3677 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.9551 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 2.3317 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 2.9278 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 3.2999 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 3.7904 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.3670 -6.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 1.2415 -6.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 0.1878 -7.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 1.4962 -6.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 1.8575 -7.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 0.2467 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 0.2567 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 1.2154 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 2.7817 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 2.5147 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -2.3126 -4.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -3.5860 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -3.6000 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 -1.9125 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 0.4551 -5.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.2900 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 1.7463 4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 3.4065 5.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -2.2626 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -2.3415 3.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -2.8760 3.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -2.6304 6.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -3.1521 6.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -3.0358 7.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 65 1 0 0 0 0 6 31 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 31 1 0 0 0 0 9 64 1 0 0 0 0 10 31 1 0 0 0 0 10 35 1 0 0 0 0 10 69 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 33 2 0 0 0 0 30 67 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 68 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 70 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 44499857 > 1.2 > 1 3 31 26 34 33 17 5 29 13 2 28 27 7 30 11 8 19 6 12 32 24 25 14 9 4 21 15 10 23 22 18 20 16 > 51 1 -0.18 10 -0.55 12 0.28 13 0.3 14 0.27 15 0.3 17 0.54 18 0.08 19 0.09 2 -0.18 20 0.28 22 0.41 23 0.27 24 0.12 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.69 32 0.18 33 -0.15 34 0.18 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.68 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.37 65 0.4 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 -0.55 > 11 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 9 donor 6 18 19 24 25 27 28 rings 6 26 29 30 32 33 34 rings 6 35 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A7039100000001 > 140.3372 > 55.871 > 11445158 3 15530421925552336902 11578080 2 15802075960887075035 12107698 1 15528452656987063071 12166972 35 15747722823254102235 14068700 675 15536054766307330265 14117953 113 15250639178551121382 15001296 14 15529295011542589411 15021287 119 15528733053874305991 15439362 3 15666378745391825952 15444296 7 15172945517863390258 17627616 140 15739843800423240272 18336668 15 15173225833214547507 20642791 178 15603888087947569655 20764821 26 15244723844637621718 22899556 105 14518238167221252638 23559900 14 15169565567632506605 244849 19 15948438564068238377 338550 245 15170410018242777731 340366 18 15315089208417723174 463206 1 15244441278734196203 469060 322 15676794359196977515 5081480 168 14947482790429030722 > 783.52 14.44 6.46 2.48 6.39 3.31 -0.14 -1.89 -1.34 -12.24 3.83 0.04 0.8 -5.19 > 1652.011 > 438.9 > 2 5 10 $$$$