4668745 -OEChem-05042415273D 55 57 0 0 0 0 0 0 0999 V2000 -3.9733 -1.0993 -1.4581 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -3.3654 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 2.8770 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 1.1399 0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -1.4910 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 1.0411 -1.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.5057 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -1.0169 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -1.6949 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 2.5867 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 0.8483 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 -0.3375 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.8743 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3447 1.4604 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -2.0222 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -1.3705 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -2.3504 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.6964 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -3.0262 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 1.1538 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -2.7038 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 1.7316 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 -0.0680 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 1.8194 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 1.9383 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -0.5032 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 1.4941 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 0.2751 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.8917 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.6908 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -1.3201 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -1.4113 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -1.3236 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 -2.7717 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 3.0701 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 3.0562 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 1.2087 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.2258 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -0.7076 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 3.9261 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 2.7308 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 2.2725 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 1.0402 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 2.5433 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 1.2407 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 0.0929 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -4.0662 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -3.5095 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 2.6722 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.2022 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 2.2086 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 2.8989 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -1.4544 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4833 2.1020 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 -0.0708 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 48 1 0 0 0 0 23 26 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 4668745 > 1 > 1 34 71 12 64 36 29 75 66 18 48 8 47 32 7 69 74 14 76 20 55 54 30 65 72 62 23 56 9 73 6 17 53 46 35 10 50 52 70 57 67 21 43 61 44 11 37 49 13 27 24 59 15 38 33 25 77 41 2 45 63 19 60 42 31 58 22 26 39 51 28 78 3 68 4 40 16 5 > 33 1 -0.2 10 0.27 11 0.27 12 0.12 15 0.09 16 0.1 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.54 23 0.1 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 39 0.37 4 -0.81 46 0.15 47 0.15 48 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.48 7 0.27 9 0.3 > 8.4 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 12 15 16 18 19 21 rings 6 20 23 25 26 27 28 rings 7 1 6 12 16 20 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00473D4900000001 > 90.1226 > 35.537 > 10674148 151 18130796677188151540 12390115 104 18273497874843609834 12422481 6 18187083927686078189 12633257 1 18336529591562872320 12925494 130 18121775033030641801 12978246 48 18338507565388838000 13398642 44 18042698384404379836 13583140 156 17315053490105755155 1454969 45 18410850006242824383 14784336 7 17696177489758275829 14790565 3 18342740706260924627 14840074 17 18187083991820411301 14950920 106 16951673702119773088 15052358 14 11455891330437796579 15163728 17 16701753665639411607 15183329 4 18411410748704199276 15840311 113 18200326407624744441 16067690 210 16630806590850872528 16126227 98 18339366387418481320 16760501 71 18411140238193218616 18393751 57 18409735045739393979 21120745 212 17700116984128948351 21315763 87 13407069310960882368 21458453 9 18189627192728323235 21623110 236 18411974771987845069 21756936 100 17561079202915081793 339767 52 9223234044473417596 3680242 22 18336818715934327482 392239 28 18113616798327468987 4098825 35 17489315161576357334 4280585 95 9439406800342267220 50009960 94 17026872825045420963 5104073 3 17970908851906608931 5252454 2 18342163467341751778 613672 6 9007062404778951112 > 553.39 15.91 3.71 1.54 16.97 0.84 -0.27 -9.52 -5.22 1.32 0.19 -1.77 -0.55 -1.55 > 1155.247 > 315.3 > 2 5 10 $$$$