68509856 -OEChem-04252405323D 48 51 0 1 0 0 0 0 0999 V2000 -3.6017 3.9838 -0.6284 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 -0.8831 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 0.9264 0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 1.1472 1.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 1.8804 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -1.4243 0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -2.7046 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -3.1175 -1.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -0.3024 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -1.4941 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -1.2736 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 0.1320 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.1233 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 1.2360 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.1599 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.9469 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -1.8224 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -2.0278 1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6553 2.5648 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.0169 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -2.4004 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -2.8013 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 -0.6767 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -2.9040 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 3.2530 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 2.7049 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 3.3230 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -2.3854 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -1.6835 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -1.4114 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -2.0272 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 0.2828 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 0.2562 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 1.1429 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -1.5984 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -1.8678 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.5174 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 1.5475 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 -3.4011 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -3.3740 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 -0.1374 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -0.0465 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -3.1501 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -2.4074 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -3.8521 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 3.7329 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 2.7605 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 -0.0052 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 68509856 > 0.8 > 1 47 54 40 68 70 45 20 21 24 38 43 55 3 23 39 6 66 74 53 4 30 11 75 69 12 73 14 48 65 42 61 22 15 52 60 63 37 2 46 62 41 25 56 76 31 5 44 64 57 17 8 13 49 26 16 27 19 35 7 32 34 50 58 29 67 51 36 59 71 28 72 10 9 33 18 > 34 1 -0.19 10 0.18 12 0.27 13 -0.05 14 0.23 15 0.36 16 0.05 17 -0.15 18 0.37 19 -0.15 2 -0.68 20 -0.15 21 0.72 22 0.16 23 0.28 25 -0.15 26 -0.15 27 0.19 3 0.72 34 0.36 35 0.15 37 0.15 38 0.15 39 0.4 4 -0.78 40 0.15 46 0.15 47 0.15 48 0.4 5 -0.71 6 -0.62 7 -0.87 8 -0.62 9 -0.33 > 5.8 > 11 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 4 6 7 8 21 cation 5 3 5 9 13 14 rings 6 16 19 20 25 26 27 rings 6 3 4 9 10 11 12 rings 6 6 8 15 17 21 22 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 041560A000000001 > 59.2714 > 55.929 > 10688039 33 18188213212116476489 108634 29 18265340508578834111 11828532 37 17461171122061249963 12166972 35 17482533588668390775 12293681 4 18042413589185613762 12422481 6 18267892530605987787 12553582 1 18122056774637274230 12597179 24 18122623860174852653 12633257 1 17202496660985330994 12741549 16 17245517312553759308 12788726 201 18194655225032250138 13140716 1 18196649816334038426 13149001 5 17406017066435204615 13402501 40 18411981335009252633 13965767 371 17987541314560892106 14955137 171 17546756070992686536 15420108 30 17483685872094406608 17980427 23 17558839626858246695 19319366 153 15533321766985392982 20600515 1 17967825954957929599 20739085 24 17543343212834034256 21041028 32 18189898801906626092 21197605 99 18342175510925882829 22182313 1 18059304145652438166 23598288 3 18339063940053232102 238918 7 18270967838859416903 3380486 145 17980462778938754941 350125 39 18267022933406127632 352729 6 18199467667273345512 4058900 60 17687747134323555572 4340502 62 18050569539187412573 4409770 3 18410845556076021711 484985 159 17314488371679640378 5104073 3 18263906797488514128 5171179 24 17770795510795689711 58260988 114 17676201330619189242 6992083 37 17912928567116343103 7097593 13 17833557073280840058 9862522 239 18202562882225198446 9981440 41 17985244297478804482 > 512.62 8.08 4.99 1.76 7.43 1.81 -0.36 -1.12 4.57 -6.2 -0.77 -1.07 -1.24 2.19 > 1116.087 > 279 > 2 5 10 $$$$