60193072 -OEChem-04232412173D 68 69 0 1 0 0 0 0 0999 V2000 2.9540 -3.5606 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.7912 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 2.9560 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -1.6210 2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 2.0634 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 0.7279 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -2.3393 -0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 2.3790 -0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 0.1191 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -1.3237 -0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9039 -2.8209 -0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8100 -0.7163 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 1.0692 1.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6150 -3.0821 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -1.1367 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.7681 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 1.7521 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 1.8775 2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 1.3376 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.5623 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -2.4967 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -0.5332 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 0.6307 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -4.9270 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -0.7006 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.6019 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 0.2814 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 2.2211 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 2.3869 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 1.4261 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 0.9863 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1932 0.4448 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -0.7796 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -3.1974 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -1.2090 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -0.9026 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 0.1211 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -4.1403 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -2.8732 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -1.6460 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.0830 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -1.5392 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 2.4995 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 2.3124 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 2.9082 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 1.4108 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 1.9231 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 1.2973 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 0.3652 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -1.8965 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -2.1830 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -3.5517 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -5.4175 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -5.0355 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -5.4350 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -1.5930 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.4952 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 3.0633 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 1.3000 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 2.2365 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1623 1.4395 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 3.1971 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 2.5715 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 2.2220 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 -0.7399 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2756 0.2834 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3537 -0.5012 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9608 1.1589 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 31 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 37 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 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 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 27 2 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193072 > 1 > 2 60 16 25 40 29 52 50 54 34 58 21 3 39 44 31 13 11 4 48 37 26 41 38 12 22 56 30 18 1 14 32 43 49 17 5 47 36 42 8 33 10 59 53 35 7 27 51 57 23 20 28 45 9 19 24 55 15 46 6 > 33 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 0.28 17 0.57 19 0.33 2 -0.36 20 0.54 21 0.3 22 0.09 23 0.08 24 0.28 25 -0.15 26 -0.15 27 0.12 28 0.27 29 0.27 3 -0.57 30 -0.15 31 0.57 32 0.06 4 -0.57 5 -0.57 56 0.15 57 0.15 6 -0.66 64 0.15 65 0.37 7 -0.66 8 -0.81 9 -0.55 > 7.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 donor 6 22 23 25 26 27 30 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0396793000000002 > 119.3394 > 40.599 > 10165383 225 18410856594358717948 10411042 1 17908421347148611594 107951 10 17822572836608525906 11135609 187 18411136944048995201 12166972 35 18120656820882747758 12597179 24 18334296499856673563 12730499 353 18411982464210858371 13533116 47 18201151071378614569 13617811 41 18334017215957525013 14114211 68 18337688472333580006 14117953 113 18334583460298282820 14415360 78 18056764453500868721 14617045 38 18413109489241344525 14931854 50 18059869363090355972 15927050 60 18270395113545047671 18608769 82 18335988674928979259 19319366 153 18342173358757274014 20554085 129 18130211749264409784 21033648 29 18125711529708359280 22393880 68 17773589610322327334 23559900 14 18266168427248046866 27425 322 17241049932797240152 3298306 158 18341894134116111436 3411729 13 18333726897352143587 4058900 60 18336555961949920298 4073 2 18333453149776271395 46194498 28 18262231097641788013 508706 21 17982446307111819654 513532 50 16702295763463027872 5265222 85 18121225539325342412 59755656 215 18413669128154710821 6669772 16 18410008832006953279 70251023 43 17559407842293607342 > 609.27 14.74 4.44 1.56 21.29 4.98 0.41 -12.14 -4.92 -6.69 -0.32 -1.2 -0.59 0.33 > 1242.013 > 351.2 > 2 5 10 $$$$