24792060 -OEChem-04192406563D 79 84 0 1 0 0 0 0 0999 V2000 4.1074 -3.3431 0.7417 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 3.5708 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -4.1002 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -3.6468 2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 -4.6262 -0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5828 3.6863 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 2.3772 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -3.4144 0.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.4995 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -0.6164 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 4.8258 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 5.5786 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 6.1008 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 3.5260 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 2.2847 -1.7487 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3515 -2.9062 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.8723 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 1.0654 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 0.1671 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -2.9845 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -3.7161 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -2.5664 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.2886 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -1.6443 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -3.4302 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -1.1870 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 2.4990 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 0.6187 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -0.7471 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -2.9317 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -1.0794 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -1.8359 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 -0.4101 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 0.3002 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 1.0435 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 0.4748 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3146 1.9618 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8681 1.3933 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1162 2.1367 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2107 3.0938 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9346 3.3971 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 4.9096 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 5.1716 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 6.1036 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 6.9787 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 6.0741 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 3.0428 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -1.8711 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 0.3855 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.9126 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -4.0141 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -2.3628 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -4.7877 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -3.5977 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -2.6941 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -1.5099 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.2545 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -3.9355 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -1.8583 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5462 2.3859 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 3.4983 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 1.7774 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 1.2805 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.0936 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -3.2031 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -3.8336 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -0.6000 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -0.9342 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -2.2147 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -1.6117 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 0.6583 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.8250 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 0.9220 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 -0.0790 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4796 2.5342 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4829 1.5153 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9687 3.6780 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9650 2.5122 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4335 4.2218 1.8465 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 24 1 0 0 0 0 2 14 2 0 0 0 0 5 25 2 0 0 0 0 6 40 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > 24792060 > 1.2 > 3 28 54 18 16 22 40 17 24 12 6 56 35 15 43 44 59 34 30 47 52 11 49 31 25 60 27 7 32 45 58 50 38 41 5 23 61 51 14 48 57 4 33 42 1 55 37 21 46 39 36 64 29 10 9 19 26 8 63 13 2 62 53 20 > 50 1 1.45 10 -0.84 11 -0.1 12 -0.2 13 -0.2 14 0.63 15 0.3 16 0.06 17 0.14 18 0.12 19 -0.14 2 -0.57 22 0.36 23 0.36 24 -0.01 25 0.57 26 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.3 31 0.3 32 0.37 33 0.37 34 0.1 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.09 4 -0.65 40 0.42 41 0.06 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.57 59 0.15 6 -0.57 63 0.15 64 0.15 7 -0.48 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.85 9 -0.66 > 11.6 > 11 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 15 17 18 19 rings 6 18 19 24 26 28 29 rings 6 34 35 36 37 38 39 rings 6 8 16 20 21 22 23 rings 6 9 10 30 31 32 33 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017A4BFC00000003 > 118.8141 > 55.928 > 10556698 54 17773027777356179152 10675989 125 18409445912740548744 10864689 126 18195254541054308060 11146346 142 18128235957039945325 11386260 185 18128541461947461142 11399510 152 16009862815629889891 11505856 67 17981881161945944254 11578821 258 18121217577321574357 12013929 29 18412824668700927269 12061779 8 18261956348536637108 12124843 1 17774727574750600372 12539765 74 18058450907866711711 13782708 43 11527951149448352715 13944108 23 18411420605690793928 14394314 77 18334018306862932677 14904525 67 18410014372857266811 15064981 194 17846775197235359331 155225 6 18411418440436725585 16067689 134 18338239370071529845 16096371 109 17896879851170349427 16728300 4 8070033259760489427 17324776 126 10158886545194652460 18393751 57 18042407938100895403 19053607 189 18197203948914819720 19302320 297 18338513019680916491 19309040 13 18271240629280666318 20691028 202 18411976945484409583 21057603 30 18130787910047552793 21647283 7 18187933825032124227 21772523 7 17896861211803251469 21895431 317 8574126347769485849 23191077 185 18126558144977081006 23569914 152 18057632931555386444 27425 322 18260546714754293123 2835820 40 18410574032871475221 3525247 18 18123188180129110744 3918712 181 18413108372587089073 4258327 124 18343303635905651843 42767 28 18058181681729702320 4366758 26 18193275414980329492 4756326 101 17129853071476605104 57303763 176 18410578380332466220 5951187 136 18271534169342451814 6036956 94 18341618097127660961 6058803 2 18193532653863336010 6898599 12 18271522104621763255 > 798.34 29.33 8.74 1.62 63.57 5.79 0.07 46.27 2.18 -11.35 -1.07 -1.61 0.11 -2.11 > 1702.492 > 446 > 2 5 10 $$$$