1716527 -OEChem-04162406323D 53 55 0 1 0 0 0 0 0999 V2000 1.0083 1.1983 0.9144 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -2.3691 0.9587 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -3.4612 1.0038 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -2.7166 -0.8908 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -2.2946 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 0.2495 2.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -2.0324 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -1.6590 2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -0.7444 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 2.1517 -0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.2333 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -0.0045 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 0.7125 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 0.9066 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 2.3839 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 3.0449 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 3.0187 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 1.6759 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.4452 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -0.3141 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -1.0983 0.6165 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9632 -1.6316 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -2.4214 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -0.8773 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 0.0976 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 1.2816 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 0.5043 3.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -3.4823 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.7102 -3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 1.7816 4.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 2.9214 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 3.1467 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 0.5412 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 0.3181 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 2.9273 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 2.4598 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 4.0815 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 2.5178 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 3.2777 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 3.7769 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -2.1159 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.7343 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -0.3317 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 0.6108 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -3.2446 -3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -4.2265 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -3.8892 -2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 1.2151 -3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 2.6236 3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.6972 3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 2.0074 5.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 3.5513 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 3.9267 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 22 2 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 41 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 1716527 > 1.2 > 1 4 14 18 7 9 15 13 11 17 12 2 6 16 19 8 10 5 3 > 34 1 -0.08 10 -0.28 11 -0.85 12 -0.73 13 -0.18 14 0.18 17 0.18 18 -0.14 19 -0.09 2 -0.34 20 0.12 21 0.73 22 0.81 23 1.02 24 0.66 25 0.71 26 0.05 27 0.28 28 0.28 29 -0.15 3 -0.34 31 -0.15 32 -0.01 4 -0.34 41 0.4 42 0.37 48 0.15 5 -0.43 52 0.15 53 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > 11.8 > 10 1 10 acceptor 1 11 cation 1 11 donor 1 12 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 13 18 19 20 rings 5 10 26 29 31 32 rings 6 13 14 15 16 17 18 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 001A312F00000001 > 53.1585 > 50.831 > 10165383 225 17679591025755639165 11070050 100 16663465234765925845 11578080 2 18114758061748833556 12058002 1 17771889563456689963 12160290 23 16371011836214591203 12549972 3 17677057832886113240 12788726 201 17387402661210501969 13911987 19 17628073717890649792 14114206 34 16271645705894288212 14251757 17 18410848828968020045 14468879 13 18337658810793626620 14713325 29 18191576665135220789 18603816 31 15335197983963863758 23419403 2 16672791228073454547 23559900 14 18340196389996015806 3380486 77 17905873787354544290 376196 1 18191558970097347532 469060 322 16370718245546511125 508180 173 17833823877070987788 7399639 24 18122902298588449718 9981440 41 17969203677107800480 > 595.4 8.61 4.33 3.77 5.84 1.17 -3.1 -7.34 4.81 0.88 1.36 -5.62 -1.3 3.59 > 1261.669 > 334.4 > 2 5 10 $$$$