834537 -OEChem-03282404103D 40 42 0 0 0 0 0 0 0999 V2000 -4.1472 0.1214 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -0.2888 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 0.6757 0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.4023 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 0.3333 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -0.9387 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2250 0.8109 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3565 0.6103 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 0.0200 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.6571 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -0.2444 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -0.1266 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -0.7626 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -1.0005 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -0.4973 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -1.1332 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -1.3962 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.3876 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 2.0083 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 2.9411 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 1.8745 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1018 0.4666 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -0.3754 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9828 1.3680 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 0.4589 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -1.0290 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 0.0564 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 1.6885 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 0.2672 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 -0.8891 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -0.3859 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -1.5233 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -2.2326 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -1.7709 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 0.5888 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 1.9577 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 2.3852 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 3.0119 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 3.9460 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 2.5875 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 35 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 834537 > 0.8 > 1 4 15 12 14 8 11 10 7 9 5 16 6 2 13 3 > 21 1 -0.84 10 0.37 11 0.1 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.51 18 0.27 19 0.26 2 -0.85 29 0.15 3 0.31 30 0.15 31 0.15 32 0.15 35 0.4 4 -0.34 5 -0.42 9 0.37 > 6 > 6 1 1 cation 1 2 donor 4 2 3 4 18 cation 5 1 7 8 9 10 rings 5 3 4 5 6 18 rings 6 11 12 13 14 15 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000CBBE900000001 > 44.4745 > 30.446 > 10447042 23 8646775478134060288 10763959 59 18335137553459245148 11045977 3 18041001764810432089 11089746 13 18409444786762674126 12236239 1 17274820237947541175 12403259 415 17822004302748999205 12516196 113 11314313849416284655 12670543 26 13901914375737999835 13167372 99 18130792204945483385 13533116 47 18041837294911429810 13685833 64 10087636022807964869 13955234 65 18262231110780774954 14251764 75 17903083566214834588 14429380 56 18337940264976236333 14464042 87 17775571931061508672 15048467 5 17917992742307635651 15183329 4 16200434667401501313 15342168 16 18338518667773465436 15348495 7 18040722514526606177 15537594 2 11097857406187527704 18335252 114 18131061598480052341 20157964 124 18272370862656210726 20567600 247 8358250420155685209 20645477 56 18113615681715112471 21033648 29 17749656446221022325 21033650 10 15194471700935656250 21285901 2 12679471871708724952 21637258 2 11169911723386616505 22079108 93 18186800301030887971 22122407 14 18200890521140108169 22224240 67 17967535667072493291 22849339 104 15266776757993696949 23402539 116 17022904558335916471 23536379 177 17775002362826909367 23559900 14 18412266121084339514 2838139 119 18202280295358470937 2916195 48 18187362130329985401 29717793 49 16558755603094552390 33382 64 8790889587919917309 3411729 13 16154573019731740140 3472631 163 16558463205910902856 351380 180 18411136935326509520 351380 3 12829487060458903624 397830 11 18042417991964435219 465052 167 12179849389705361144 474 4 18343866636586108946 4990 188 12967127207574219423 5104073 3 18261669397851138322 54446538 1 18272651225283975049 5718773 13 10951512370498757332 57724786 102 18262238940648456644 > 381.7 15.98 1.78 1.15 2.63 1.3 0.03 5.69 -1.26 -3.01 0.01 1.25 0.01 0.47 > 799.864 > 216 > 2 5 10 $$$$