5464304 -OEChem-04182420293D 56 61 0 1 0 0 0 0 0999 V2000 -0.6497 1.0129 -2.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -0.5473 -1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 3.5475 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -2.0388 -2.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -1.2306 0.9451 N 0 0 2 0 0 0 0 0 0 0 0 0 4.8641 -1.3429 1.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -0.5089 -0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9610 -1.7933 -0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9911 -0.4091 -2.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7122 -1.4748 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4217 -0.1788 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 0.6262 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -2.4033 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -1.2546 -1.9366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0314 -0.3217 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -2.5854 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -0.1093 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.7929 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5025 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -1.1456 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 1.9616 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 2.6690 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.8997 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.2081 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -0.7845 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 4.7299 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 0.4892 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -1.6643 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.8572 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -0.0872 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.5556 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -0.7251 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -2.3801 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.9574 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 0.7692 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -3.3794 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -1.7855 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -1.4511 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -0.7641 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 0.0917 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -3.1496 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -3.2238 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 0.8493 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.1119 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -0.2272 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -2.0025 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 -1.1773 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 2.1522 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 3.7832 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 4.4897 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 5.3415 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 5.3238 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.2224 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 -2.6788 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 1.8531 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 0.1504 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 28 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 5464304 > 0.8 > 1 17 4 28 27 5 12 26 25 29 20 11 2 24 15 8 16 22 18 9 7 10 3 13 6 19 21 14 23 > 32 1 -0.36 10 0.27 12 -0.14 14 0.28 15 0.14 17 0.27 18 -0.14 19 0.08 2 -0.43 20 0.27 21 -0.15 22 0.08 23 -0.15 24 0.63 25 0.09 26 0.28 27 -0.15 28 0.16 29 -0.15 3 -0.36 30 0.16 4 -0.57 48 0.15 49 0.15 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.14 9 0.28 > 5.6 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 5 1 7 9 12 19 rings 6 12 18 19 21 22 23 rings 6 5 7 8 10 11 17 rings 6 6 25 27 28 29 30 rings 6 7 8 10 12 15 18 rings 6 7 8 9 13 14 16 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 005360F000000001 > 119.9539 > 57.851 > 10930396 42 17906971284652721416 12403814 3 17631999888791734323 12422481 6 17915203268433986745 12553582 1 18340487863192426492 12633257 1 18131625716759439610 12788726 201 18115316574642569140 12895837 130 13109806511206564226 133893 2 17904461249666502565 13782708 43 17896902026650546587 14142880 1 18058438816446628225 14840074 17 18197208364336852544 14856354 85 18408317805679867178 15297060 5 17343518979451906920 15475509 35 17098079375101918667 15840311 113 17131007369363478987 16945 1 18269009703408452719 17909252 39 14421837316718030201 1813 80 18409457998250901361 18393751 57 18060127774224809090 18981168 100 17200223734391273702 20600515 1 18410015437724150561 21304253 335 17416989261184422065 21304303 282 17319830782493275765 21421861 104 18050598362675376625 21756936 100 14692273063821552386 23227448 37 13973382725595273562 23419403 2 17409044391472058007 23559900 14 18128282097118979015 3187 122 18338796715197728472 3493558 16 16770997488978278009 35225 105 17463713995090214560 392239 28 18272650147131470707 394222 165 17766023939832095473 469060 322 18127102317147971246 484985 159 16882419785761392250 6287921 2 17203059508096900742 70251023 43 17700409183464852551 9981440 41 17694747785065716470 > 583.95 7.77 3.69 2.38 3.42 4.54 0.19 -4.31 5.58 1.28 -1.16 0.09 -0.26 0.55 > 1312.053 > 303.6 > 2 5 10 $$$$