5351387 -OEChem-04182415583D 48 49 0 0 0 0 0 0 0999 V2000 -1.4866 2.7023 0.8337 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.1663 0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.5640 -2.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 0.4710 -1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 1.6979 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 0.1522 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 4.1304 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 2.3352 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 2.6963 2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.5187 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -1.6465 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -1.8809 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -0.5035 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 0.1678 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.2097 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -0.1854 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.2280 2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -2.2808 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -0.2628 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.3456 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 -2.4220 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 -0.4299 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -1.8138 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 0.7952 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.8867 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 1.8772 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.2954 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -2.6873 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.2232 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -2.7237 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -2.8532 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.3178 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -3.5018 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 -2.4240 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.7004 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 0.1094 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 0.3321 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 0.1882 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -1.2794 -4.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.0668 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 2.1764 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 2.4168 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 2.1484 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 0.7851 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 0.9168 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -0.6852 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 4.9388 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 2.7778 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 5351387 > 1 > 1 8 11 7 9 16 6 19 18 15 10 2 12 13 20 14 17 5 3 4 > 36 1 1.51 10 0.03 11 0.03 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.08 17 -0.18 18 -0.18 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 47 0.5 48 0.5 5 -0.35 6 -0.36 7 -0.77 8 -0.77 9 -0.7 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 10 12 13 14 15 16 rings 6 11 19 20 21 22 23 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051A7DB00000001 > 86.7493 > 50.796 > 10498660 4 18411699906770721563 10673678 19 17608627459521797317 11007060 377 15580951314020738956 11370993 70 17458891704441370447 11640471 11 17748824086001717731 12156800 1 13590886295751533143 12166972 35 17313661671778526634 12553582 1 18339656619332549953 12788726 201 18337403690053300729 128993 33 17830480300480329705 13965767 371 17024858269600638632 17492 54 17771601706184327293 18981168 100 17461192922059346242 192875 21 18187361064830066328 20465049 17 17259654459612583241 20715895 44 17315607648867659973 21731516 1 12463279263778378963 22749437 52 17676209099613562134 23557571 272 18342461468920185394 23558518 356 18263650562805538665 23559900 14 18333445435624721554 3298306 158 17472697404379249613 469060 322 17559085869721752575 57527585 21 18057063477756161005 6328613 192 16588306142343875902 > 512.54 7.44 3.41 2.8 2.67 1.79 -1.79 2.03 -1.75 -1.84 1.99 0.2 0.33 -0.39 > 1068.979 > 294.2 > 2 5 10 $$$$