69016737 -OEChem-04262406123D 59 63 0 0 0 0 0 0 0999 V2000 8.0257 1.2283 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 1.0438 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 0.2500 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -0.7278 -0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -2.9607 0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -2.5293 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 1.9992 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 2.3468 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 3.2493 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 3.2024 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 4.1007 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 4.4501 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -0.3080 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 -1.1484 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4698 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 1.6740 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5078 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -0.6861 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 -0.2045 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.5796 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -0.1794 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 1.8505 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -1.1103 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -3.3798 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -2.9279 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 -2.0464 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.5013 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 0.6394 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -1.9540 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 0.1865 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 1.5592 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 2.9054 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 1.4462 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 2.9683 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 3.8614 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 2.6111 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 3.4976 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 5.0239 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 3.5743 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 5.1142 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 5.0037 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 1.4352 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 -1.5530 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 -0.1281 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 2.2140 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 2.1044 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 0.3565 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 -0.6171 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9422 -0.6124 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 1.4299 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 2.9153 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -4.4390 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -3.6635 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -2.1664 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 1.6474 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -2.9594 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 0.8672 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3293 -3.5148 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9292 -1.8836 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 26 2 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 69016737 > 0.8 > 2 34 32 8 12 26 24 29 13 31 5 30 19 21 20 28 7 6 17 33 14 15 11 9 22 16 25 27 4 10 23 1 18 3 > 32 1 -0.56 13 0.41 15 0.37 16 0.37 17 0.31 18 -0.15 19 0.1 2 -0.87 21 0.28 22 0.28 24 -0.15 25 -0.15 26 0.72 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 4 -0.62 42 0.4 47 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.4 6 -0.9 7 0.37 > 6.4 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 6 donor 4 4 5 6 26 cation 6 1 3 15 16 21 22 rings 6 14 17 18 20 24 25 rings 6 19 23 27 28 29 30 rings 6 4 5 13 14 17 26 rings 6 7 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041D1CA100000002 > 109.4999 > 50.779 > 10050765 1 18338234852061391674 100830 39 18409445882422608620 10087517 78 18408884057307182653 10411042 1 17977102693639808827 10670039 82 18410567401077518753 10816530 145 17603866745270416549 10883706 163 18260828185404205932 10951579 204 18267324070806092452 11101153 10 18264771132753458085 11135609 149 16414096088291573252 11135609 187 18047462337082381981 11408170 253 18267037209793374300 12107183 9 18045207264249994106 12390115 104 18339652156676393359 12788726 201 18334566976118737947 13073987 5 18335700525061861802 13560911 43 18335698407241552160 13974486 27 18196661911485372556 14251764 75 18124602976968514769 14347329 18 18340761568594365720 14395042 24 18261970609073239145 14713325 29 18410015416840353051 14765038 42 17986968349102777089 14790565 3 18050571746277824049 15021287 119 17095245813330536932 15183329 4 18260543442573878898 15289351 153 18411409602343615810 15328684 2 18041824161587027064 15347590 135 18040726896047993699 15419008 145 18261096484317752144 15419008 47 18058729242066411248 155225 5 18339642231065878000 15604295 49 18199464554245755640 16126227 98 18270688554595966209 18603816 31 12324519913105860683 18608769 82 18413109485310056035 19309040 13 17487055557738698909 19315092 285 13482567255439245541 19611394 137 17681563854960422443 20691028 202 18053949450515580281 20771845 165 18272382953052998918 21033648 144 18264763264694696845 21033650 10 18190485847070177206 21236236 1 18410572894229757965 21279426 13 18270966722505692702 21859007 373 18201144547529228448 21927370 108 17895206545106952227 22311459 1 18338797939453617046 22956985 138 17105954215162258387 23559900 14 18124308569596959754 23569914 152 16624072980527742236 24771293 8 18272662247335731395 249057 25 17749677376218732358 283562 15 18408882932970620243 3418910 222 17970082238454059276 350125 39 18411420635476029267 4073 2 17605556759805984850 4144715 1 18336273401138345858 4197921 191 18187082905900463060 437795 83 18342168977442050948 44555599 121 18113904888429762164 445580 37 18337400417688563284 469060 322 16732699441930589167 5104073 3 18187086096513006114 5283173 99 18411981364999897986 5372103 7 17098034054971450285 550186 7 18272094893800940711 58902169 19 12895076262746923370 6327066 14 18189607247101186325 636775 72 18341046437170740056 6700243 42 17623610757154170966 7808743 9 18337669720121451377 > 586.61 18.56 5.15 0.9 34.9 3.08 0.05 9.05 0.16 -9.91 0.31 -0.54 0.69 -0.63 > 1281.285 > 314.6 > 2 5 10 $$$$