29943040 -OEChem-04252416503D 77 80 0 1 0 0 0 0 0999 V2000 8.3989 -2.5100 0.9054 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -3.6441 -0.7252 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -3.8066 1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 2.8446 -0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 1.7172 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 1.0356 0.3100 N 0 3 1 0 0 0 0 0 0 0 0 0 2.3323 1.3248 -0.0627 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.6709 0.6395 0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8516 -2.4983 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 -2.1451 -2.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 0.8390 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 2.3050 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -0.1557 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 2.0727 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -0.4249 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.5076 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6557 0.0774 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 0.6909 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 1.8682 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -0.5831 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.4747 -0.7856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0764 2.9187 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 2.8382 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 0.6999 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.3262 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4744 -0.5492 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.5240 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 0.1212 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -1.5791 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 -0.9338 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3093 -1.3457 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -1.0033 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 -1.7840 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 4.1139 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6686 -0.9574 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 -0.2265 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2022 -2.9112 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -2.8333 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 1.1256 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.2360 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 3.1625 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -1.0452 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -0.2991 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 2.2928 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.9653 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.3380 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.3906 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 3.3723 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -0.7970 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 0.0734 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.1918 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 0.5528 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.5727 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 1.7883 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 2.7357 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 -1.4547 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -0.7673 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 1.4624 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 2.1260 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 3.1953 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 3.7934 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 3.0315 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 3.6584 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -0.3783 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 0.7719 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -2.2298 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1987 -1.0857 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 4.0575 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 4.3796 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 4.8825 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1699 0.0155 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3538 -1.6878 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -0.9159 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -0.1488 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 -0.7166 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 0.7781 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9415 -3.7546 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 33 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 38 77 1 0 0 0 0 M CHG 1 6 1 M END > 29943040 > 1.2 > 1 75 35 74 77 62 81 53 84 54 71 24 47 51 83 65 36 89 37 56 49 34 39 80 18 50 48 33 69 64 72 31 57 44 14 55 73 78 66 86 87 42 22 88 21 45 52 58 70 82 16 41 43 32 60 2 13 29 15 28 67 59 11 9 85 10 40 79 12 20 8 38 76 63 27 17 4 68 3 46 19 5 23 26 61 25 30 7 6 > 40 1 -0.34 10 -0.62 11 0.5 12 0.5 13 0.5 16 0.27 17 0.27 19 0.3 2 -0.34 20 0.3 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 39 0.45 4 -0.56 5 -0.57 6 -0.96 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 77 0.15 8 -0.66 9 -0.62 > 10.4 > 11 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 12 13 16 17 rings 6 8 11 14 15 19 20 rings 6 9 10 26 31 32 38 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 01C8E50000000001 > 117.4426 > 55.824 > 10 15 12679459768163908202 10554248 39 17967818283687818900 10951579 204 15719938143182301854 11135926 11 18130505237655166991 11386260 185 16588033437263122974 11991303 11 16878233073132237355 12013929 27 18261391221868857511 12166972 35 18337675312612508421 12373685 5 18264481957453747560 12645989 146 18334299746920585917 13383668 362 18201142339984220552 1361 4 18340769368138917255 13782708 43 18409726283699635013 13811026 1 18260830427529458912 13947947 19 18411989044750213270 14068700 675 18272651229547300561 14118638 360 18340216279431005040 15131766 46 9150874050182953858 15183329 4 17967530186145447721 15320294 125 17704348892735415501 1577012 14 18343311391872971761 16728433 281 13479408306397199127 19303781 99 18272642481194817023 19841028 212 18411704313175162731 19958102 18 18040996267473975475 20028762 73 18272374131569714270 2026 5 18336547110065443618 20691028 202 8934700194469842102 21130935 74 18413110571572967193 21424621 283 8142077680532320012 21585483 132 18335692828269672538 21987483 16 17844515815781055995 22002106 203 18263353708696705946 22149856 69 16558487313098124515 23081809 10 18343311378729574825 23522609 53 17842592736091305257 23559900 14 18114751528502722257 23569943 247 18189055291688971739 23576562 1 13407943482750539323 249057 25 18202013088136614984 25025965 108 17755574950733575394 255183 451 18337962178405711028 2747138 104 14979965782359406760 3383291 50 18413107277634439507 3504750 166 18271247102044391681 3986486 107 12468644872902928962 406291 66 18413669106279207527 439807 62 18201440333442158791 4403749 210 11023816276631714253 44880568 143 17240473728675263717 45266715 3 17967813882126445368 50009960 94 16413767497407594039 5080951 261 15625926622570496317 5718773 13 18413107242830686170 5874358 3 17774703347525821471 6697151 62 17894631457217840920 9555976 147 17631461055074549169 96874 4 18342735213029752319 9689198 14 7997964699990215000 9962374 69 18409167706423470922 > 723.56 27.13 4.14 1.82 6.98 0.46 -0.22 23.67 -2.84 -8.77 -0.58 2.18 0.26 -3.87 > 1531.102 > 407.8 > 2 5 10 $$$$