60158806 -OEChem-04232406173D 60 63 0 1 0 0 0 0 0999 V2000 -3.1239 2.4527 -0.4783 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 -4.9278 0.0512 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 3.2108 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 2.1252 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 0.3700 2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 0.3035 2.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 1.0245 -0.2241 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1724 2.9065 -0.4744 N 0 0 1 0 0 0 0 0 0 0 0 0 4.0454 1.0073 -0.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 2.4507 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 1.4941 0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 0.9998 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2622 2.3216 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 3.3253 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 3.9088 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.0402 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 3.5483 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 0.5201 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -1.2855 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 2.5505 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 1.6368 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -1.5248 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -2.2767 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -2.7550 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -3.5071 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -0.0572 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.0870 4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -3.7463 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -1.4155 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -1.7889 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -2.2981 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -3.0451 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -3.5542 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -3.9277 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.2453 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 3.0422 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 2.0969 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 2.6643 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 4.1458 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 4.4959 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 4.6279 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -0.0891 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 0.4224 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 4.1838 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 4.2077 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 1.3912 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -0.7618 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -2.1064 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -2.9417 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -4.2792 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 0.1763 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 -0.0404 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -0.1653 4.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -1.0748 4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 0.6306 4.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -1.1138 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -2.0188 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -3.3364 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -4.2412 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -4.9058 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 28 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 60158806 > 1.6 > 1 12 33 43 80 19 57 29 51 17 96 60 47 40 39 91 88 63 8 89 62 28 37 65 64 94 27 90 61 49 79 5 42 21 6 18 67 56 86 82 45 11 71 58 24 92 30 85 78 48 73 25 93 10 9 68 75 23 95 46 50 76 14 20 41 35 16 81 34 36 38 3 87 44 69 83 15 31 53 22 26 84 32 70 66 59 7 52 72 13 54 74 2 55 4 77 > 44 1 1.33 10 -0.23 11 -0.42 12 0.42 13 0.27 14 0.11 15 0.27 16 0.5 17 0.45 18 0.66 19 -0.14 2 -0.19 20 0.05 21 -0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.4 27 0.28 28 0.19 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.81 9 0.31 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 9 10 11 20 21 rings 6 19 22 23 24 25 28 rings 6 29 30 31 32 33 34 rings 7 1 7 8 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35600000001 > 76.066 > 40.617 > 10254770 206 17613138690689530002 10928967 22 18193861270484314126 11285246 1 17894909633221116585 13165053 137 16461074671786491579 1361 2 17690841155579578253 14068700 686 18269268144359938684 15219648 89 17339889461504478163 15320467 1 18049999992021657214 17909252 39 18121773095909941449 19958102 18 18263909000158358077 20764821 26 18335990753334318006 20775530 9 18200592613407097166 21703447 108 18270109257701311548 3383291 50 17978224955011902286 345986 75 17345207785745267339 354706 35 17463700036678552812 4394409 98 17322925881754707678 44344687 77 18115315613219293979 463206 1 18338797793624513500 469060 322 18193286401474231560 5309563 4 18194686092740641430 70251023 43 18119248617555601745 > 647.9 10.86 6.72 2.21 8.6 2.91 -2.88 8.75 2.69 -2.88 1.56 -0.88 -0.26 -0.46 > 1365.019 > 366.6 > 2 5 10 $$$$