60193757 -OEChem-04262417203D 68 72 0 1 0 0 0 0 0999 V2000 -0.8488 3.9613 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 2.8110 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -0.5690 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 1.2074 0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -3.7648 0.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.6809 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 0.9166 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -1.0303 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.1844 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.0899 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -1.6939 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -2.1393 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.1986 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.0685 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5948 -2.7523 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -3.1548 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -0.5495 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 0.6385 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 2.8534 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 1.7216 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 1.2983 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -1.7677 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 -4.7916 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 3.0780 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 0.6661 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 0.7549 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9682 0.6684 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4459 -0.6767 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -0.7426 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.7559 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -0.5552 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 0.6943 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -0.6112 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 0.1637 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.1786 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.9338 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -1.6950 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -2.6945 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 2.7705 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2332 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -2.2755 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -2.6828 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -3.9323 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 2.2518 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 3.2467 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 2.3909 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -2.7206 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -5.5754 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -5.2818 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 -4.3795 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 3.1959 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 3.7007 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 3.3799 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -0.0281 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 1.6278 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 1.3359 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 0.7922 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 0.6603 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 1.2178 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -1.3872 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.9409 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 -1.0907 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.4477 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -2.7001 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 4.4479 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3107 0.4958 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 1.2324 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 1.2941 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 65 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 30 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193757 > 1 > 1 9 3 10 5 4 7 12 2 6 11 8 > 30 1 -0.68 10 0.3 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.69 21 0.3 22 -0.15 23 0.27 24 0.26 25 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 47 0.15 5 -0.81 54 0.37 55 0.15 6 0.05 64 0.15 65 0.4 7 -0.73 8 0.18 9 -0.18 > 7.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 7 donor 5 21 26 27 28 29 rings 5 6 9 13 17 18 rings 6 17 18 22 25 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BDD00000001 > 80.267 > 61.073 > 10076449 9 18130796684938978420 10119406 146 18267034877441237182 10906281 52 18200051563760813174 10930396 42 18120342473254561096 1100329 8 18411135852778401987 11007060 377 18411703196594637128 11135609 187 18337111155440759712 11488393 25 17984714307474554855 11607047 403 15834463498017953467 11991303 11 17749113326538164803 12553582 1 18127108816124501785 12788726 201 18200592493242990682 13140716 1 18198359527246046480 13540713 4 18125442162259643576 13911987 19 18335984177617970893 14068700 675 18201154369660998304 14674994 50 16271636910065349078 14767858 380 18410575072005251668 14787075 74 18412261701362005581 14790565 3 18410577254365901193 14931854 50 18410289168742951918 15183329 4 18342171167849088943 15420108 30 17191510001519197720 15775530 1 17908699880066755273 17492 54 18261946376123482031 19311894 1 18130496514381462135 19591789 44 18409441514725484387 19958102 18 18335424504856888078 20028762 73 18272081643969919439 20775438 99 17768215223593419511 21344244 181 18272658909165603839 22393880 68 18339059533558906333 23559900 14 18341048631545307984 23576562 1 17896047705334653108 283562 15 18198065780883574625 2838139 119 16153710903261915197 3178227 256 18335433331077666521 3380486 145 18049745175568881977 3383291 50 18338797793630724162 404807 78 17386287714393995787 4058900 60 18042402422850411415 4258327 124 17459774651571445380 4409770 3 18334586766995741403 44802255 64 17240493494019650926 484989 97 18263369251533853539 5171179 24 17983292926385534211 563151 248 16985496853127984515 59755656 520 18113896065464506359 6376802 137 17561365050358417712 6669772 16 18269536394673123496 > 621.01 13.15 4.53 1.49 4.97 2.45 -0.12 -1.34 8.87 -2.36 -2.1 -1.01 -0.12 0.58 > 1335.039 > 343.7 > 2 5 10 $$$$