217049 -OEChem-05221320333D 70 72 0 0 0 0 0 0 0999 V2000 1.1463 0.0356 2.4705 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 -0.7548 0.2071 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.5933 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 0.1223 3.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 -1.9486 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 -0.5840 1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -1.3446 -0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 1.6022 1.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.9210 -0.4646 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2998 -1.5107 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 0.6416 -0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -0.5404 -0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -1.3828 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -0.7795 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -0.7416 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -0.6298 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -2.0079 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.6407 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.4585 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -2.0620 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 3.6252 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -2.1000 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 0.8592 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -3.4951 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 2.8021 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 2.4467 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -0.6900 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -0.5920 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -0.0079 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -1.3247 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 2.1473 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 1.7834 -2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 0.0417 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.2752 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 1.6344 -2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7492 1.9658 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 0.5538 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -0.2003 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -0.8317 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 -0.9960 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 -1.8203 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 -1.5844 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 2.1883 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 3.1686 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.9310 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.5784 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 4.4007 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 4.1332 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -2.6312 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8467 1.3589 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 1.3281 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 1.0501 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 -3.9707 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 -4.0078 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 -3.6654 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 3.2301 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 2.6032 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 0.4980 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 -1.8552 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 2.0368 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 1.3889 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 0.5905 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.7696 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 1.1172 -3.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 2.1679 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4231 2.7484 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7553 2.0173 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8403 1.3947 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 0.5809 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7739 -0.3621 -2.4701 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 8 1 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 32 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M CHG 1 9 1 M END > 217049 > 1.2 > 1 43 39 89 49 19 72 51 5 86 60 57 2 34 69 82 62 14 7 17 53 76 35 61 71 3 16 67 42 40 59 26 12 66 20 85 79 32 75 64 68 56 55 36 65 54 28 41 83 90 77 6 18 48 8 24 50 87 92 38 22 45 47 63 10 78 74 84 21 25 52 70 44 31 37 73 81 33 4 91 30 9 11 93 27 23 58 80 15 46 88 13 29 > 48 1 1.45 10 -0.18 11 -0.85 12 -0.18 13 0.1 14 -0.01 15 -0.15 16 0.37 17 0.37 18 0.36 19 0.18 2 1.45 20 -0.15 21 0.49 22 -0.15 25 0.21 26 0.21 27 -0.01 28 0.18 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.36 37 0.36 38 0.15 4 -0.65 45 0.42 46 0.15 49 0.15 5 -0.65 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.91 9 -0.21 > 12 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 13 14 15 19 20 22 rings 6 27 28 29 30 33 34 rings 6 9 25 26 31 32 35 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00034FD900000001 > 83.1313 > 45.709 > 11421498 54 15213571244317560260 11578080 2 15359415015644793484 12107698 1 18040432179259191045 12156800 1 17752179731761571008 12166972 35 18343308045919011066 12664476 115 18259982661900857989 13165053 68 17770205378347452767 14068700 675 18129392510333555358 15336146 87 16515949429376706375 15439362 3 18267302226201627256 23559900 14 18201431493983323395 24893992 56 16877946053452077233 3411729 13 17895193380156918965 4112364 45 17845088643963922965 4340502 62 10592038042891413118 513532 50 18114456872366130552 6081469 158 18130510748003028246 6823239 73 17167860902370495725 > 715.78 17.91 3.47 2.56 30.83 1.81 -0.8 -6.89 4.55 -4.89 1.14 -1.26 1.07 0.73 > 1477.658 > 413.1 > 2 5 10 $$$$