60192390 -OEChem-04252417103D 64 68 0 1 0 0 0 0 0999 V2000 -1.4637 2.8428 -2.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 0.4402 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -4.8061 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 2.5410 1.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.3879 -0.9658 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2425 -3.2815 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.0492 -0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.5760 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -1.4878 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -2.5842 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -2.4813 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -0.1572 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.9555 -1.1055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0115 0.9427 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.2695 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -0.6230 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 0.2459 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 1.6686 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 1.4335 -2.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -4.3386 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 0.0174 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 -0.0231 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -0.3619 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 3.4206 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 2.4579 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 0.7929 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1419 0.7545 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -4.9044 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 0.4170 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 1.8055 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 3.9582 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -1.3390 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -2.4438 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -3.2029 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -2.1952 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -2.0260 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -3.0483 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 1.6837 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -0.4463 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -1.6739 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.3105 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 1.1576 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 1.0318 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 0.3153 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -1.0523 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -1.0951 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.2527 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -1.4426 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 3.9067 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 3.4598 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 3.9336 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 3.5334 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 1.8752 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 0.5520 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 0.4856 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 1.8358 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -4.1491 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -5.2247 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -5.7699 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -0.0762 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.1354 -3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 4.3824 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 4.2710 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 4.3578 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 61 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 24 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 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 25 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 60192390 > 1 > 1 8 4 7 5 6 2 9 3 10 > 31 1 -0.68 10 0.22 11 0.22 12 -0.16 13 0.45 14 -0.33 16 0.27 18 -0.15 19 0.28 2 -0.56 20 0.57 23 -0.15 24 0.26 25 -0.15 26 0.28 27 0.28 28 0.06 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 48 0.15 5 -0.81 52 0.15 6 -0.51 60 0.15 61 0.4 7 0.05 8 0.16 9 0.27 > 7.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 6 8 10 11 rings 5 7 12 14 15 18 rings 6 15 18 23 25 29 30 rings 6 2 17 21 22 26 27 rings 6 5 8 9 12 13 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396768600000001 > 85.1699 > 61.076 > 10006869 2 17630608921216580481 10382601 240 18342462512591937159 10493431 412 18269551813663815992 11115154 58 16475410718591358135 11297750 10 17898853435606776717 11578080 2 17462004258772095662 12166972 35 11455619832501446120 12422481 6 18333723615659694641 12633257 1 17459477821844025481 12788726 201 16392661954636745054 12988421 55 18197195127104786184 13140716 1 18338794640633176230 13540713 4 17970618589727471661 14363568 33 18268147566086322278 14415360 78 17981865734528827109 14444916 359 18410858789819689864 14739800 52 17275092912852735299 14765038 42 18268710700581257136 14790565 3 18266739263078610476 15420108 30 18130784577337000767 15775530 1 17826783742414179245 15927050 60 18270398416601888030 17913733 40 18340758295433659785 1979834 28 18260559934784136729 20028762 73 17981888858632801295 20511986 3 17704347758885712649 20642791 268 17629205905629646267 20739085 24 18335148612994926196 21033648 29 17985541393383713176 22182313 1 17968651597885209183 23419403 2 17972591100512915391 23559900 14 17605283865656739423 23845131 108 18337951311015332603 244849 19 17896310317168290839 283562 15 17838604905705580903 3178227 256 18410012101225827402 3411729 13 18201444653324904395 5104073 3 18122607608630567616 5171179 24 18120652435968421707 5265222 85 18334576880671888732 5385378 56 18413116047872352361 56638632 10 18129089199279960057 58807428 26 18339073891128167754 > 599.55 11.1 5.55 1.85 12.09 6.34 -0.34 -8.04 7.65 -9.74 0.41 1.95 -0.67 1.25 > 1292.986 > 331.4 > 2 5 10 $$$$