49795847 -OEChem-04252411573D 36 38 0 1 0 0 0 0 0999 V2000 5.6364 -2.6896 -0.6797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 0.0767 -1.6959 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 2.6647 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.5967 0.7177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 2.0900 -0.7053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 1.3670 1.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3076 1.3772 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 0.8266 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 0.3401 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 0.1748 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 1.7514 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 0.6751 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.9303 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 0.8279 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 -1.1082 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 -1.0849 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 0.1981 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -1.7381 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -0.2604 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.8657 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -1.5307 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8529 -1.7584 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 1.1353 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -0.0272 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 2.1938 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 1.6562 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -1.2043 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 1.8301 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 -1.6480 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 0.7168 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -2.7395 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 3.2840 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.8520 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 -2.3301 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9237 -2.4402 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 -1.0281 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 20 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 49795847 > 0.6 > 1 77 28 56 54 67 19 14 81 60 38 50 82 75 80 12 74 24 68 37 22 62 57 10 73 52 16 53 32 30 85 70 39 42 51 41 78 35 36 17 83 63 34 66 59 49 71 58 20 65 69 8 72 31 25 11 23 21 15 26 18 29 79 3 44 27 40 76 64 84 7 47 61 48 13 5 6 55 4 2 46 33 9 43 45 > 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.18 22 0.14 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.2 9 -0.14 > 3 > 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 8 11 rings 6 10 14 15 16 17 18 rings 6 9 12 13 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D30700000001 > 44.9784 > 35.522 > 10319926 262 12103840181264107596 10369192 42 17977368753862999060 10692045 39 10231767652050753124 11128504 68 16370724824718762357 11796584 16 18264767670914449654 11961588 58 16081374102200699560 12107183 9 18057615265653654433 12596602 18 14620783916704613767 12633257 1 16559029423864632703 12670546 177 17095524010650860988 12760667 363 18200873976614463335 13103583 49 17775017768948135401 13402501 40 18411419492456332295 13533116 47 18200591527191834369 13685833 64 18341612637738508427 13955234 65 17987228027025346168 14123256 34 18343306933369812606 14223995 32 12245752970256428771 14251764 30 18272371953525390470 14366163 111 15864067658942255452 14420673 8 18340491058785406963 14576447 43 18187365368867435866 14617045 38 18261395568037812691 14739800 52 10447662249011215303 14866123 147 17982171115524966801 14951699 99 11095579205721992218 15061688 2 8214134162358341200 15183329 4 18261106345308897317 15188451 53 15410310240273310069 15537594 2 18272651281224090726 15664445 248 17677049161210817476 17349148 13 16845291678961965597 17844677 252 18411982485934277273 18222031 100 17704067387150866924 193927 3 17917715664966031328 19784866 240 18343305829467752265 20281475 54 18335699399400225992 20374829 77 18260822670507071499 20403669 9 18412826871766416463 20567600 254 10663819654962549067 20645477 70 18341326781510131385 20871999 31 17676206862199208673 21033650 10 16805881771544090045 21150785 3 13623526901320532019 21267235 1 18187649150557939619 21279426 13 18335690617004300453 21641784 216 15430305911412120813 21682296 61 18412547618005345847 21713013 43 18115021901394563380 221357 26 18409448080986935010 2215653 11 18409437095209307919 22950370 63 18408043987700923777 23016692 55 18411987957278857687 23227448 37 8574416639437640985 23522609 53 18194434171529391713 23559900 14 18339352054896492657 239999 70 18341612659466610768 270888 7 8141787388404780950 2838139 119 7853574578109984866 2871803 45 18113899347193495130 2916195 48 9583517620847820343 3004659 81 18113616751372959306 3421961 26 18271801350214398456 3472631 163 11963684321506230914 351380 3 18342455945824415927 46194498 28 17241045525849299101 465052 167 18202284714304454958 474 4 9439407947088070193 5104073 3 17703790297203975521 54039377 194 18271531884589220622 543368 44 12107786299011679631 59682541 35 18129928037184828834 6823239 73 18337102457851949824 7970288 3 18129381510411374158 8509985 295 11815897855641766850 86090 222 17346335772927589206 8863177 126 18341050838905309859 960060 61 18040154028238994550 9709674 26 18116710923285751259 > 431.51 15.12 2.53 1.15 8.7 0.18 -0.01 11.74 -3.54 -1.4 0.12 -1.11 -0.2 1.04 > 936.176 > 238.8 > 2 5 10 $$$$