60355388 -OEChem-04242421423D 39 42 0 1 0 0 0 0 0999 V2000 -1.2195 -2.7274 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.0513 -0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -0.9225 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -1.1074 0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 0.1003 -1.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -1.7782 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4717 -0.8464 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 0.0393 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -0.7306 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -2.6371 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.6639 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -0.0939 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 0.9611 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -1.5644 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.5450 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 0.4052 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 1.7184 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.0310 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 2.1376 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 1.4565 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 2.1028 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5167 1.1457 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 2.2146 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -2.4649 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -0.1233 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.5705 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -3.3423 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -3.2119 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -2.0185 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -1.9997 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.1377 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 -0.0979 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 2.2270 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -0.8626 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 2.9783 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 1.7761 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 2.9167 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5757 1.2271 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 3.1195 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 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 10 1 0 0 0 0 6 24 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 60355388 > 0.6 > 1 41 28 9 36 31 12 16 8 19 35 17 25 24 21 27 18 37 32 20 39 15 43 29 6 42 11 34 40 13 14 38 5 22 30 26 3 10 7 33 23 2 4 > 33 1 -0.57 11 0.23 12 -0.15 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 26 0.27 3 0.03 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 5 -0.57 6 0.48 7 0.01 8 -0.15 9 -0.24 > 4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 3 5 7 cation 5 3 5 7 8 11 rings 5 4 9 12 13 15 rings 6 12 13 18 19 22 23 rings 6 8 11 16 17 20 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0398F33C00000001 > 37.8613 > 50.946 > 10 15 18113905974380851857 10319926 262 17967540055680068514 10622 236 12326253851918634777 10670039 82 18059309673254593000 10692045 39 18042116575286413906 10939801 23 18114467876658529444 12107183 9 18188476979365604130 12403259 118 18263640830884542134 12403259 415 18340498793409603559 12596602 18 16877943866712869585 12633257 1 16515967068453910582 12760667 363 8070032164290302279 13167372 99 18334573525679860032 13402501 40 18411980256313474577 13540713 4 18269578120165262558 13673619 4 8862942783874592607 13685833 64 11097855189968214380 13785724 45 17831009131900192170 14123256 34 8142086489505008536 14216079 64 8574709101241660737 14251764 30 8790884085871638776 14294032 229 18057890332048931807 14341114 328 17603586365557825780 14347332 77 11383846938876050698 14576447 43 11167950169268369324 15188451 53 15430325797242719123 15238133 3 18186805811895863508 15510800 12 11531022068440457008 15519825 34 16226903297022430145 17134984 74 12679457595538613644 17980427 23 18261109737578954311 18222031 100 12107787406548622294 193927 3 11674872273886353218 20715895 44 18410292488911400832 21307412 95 10159691379548331185 21315764 119 12535356683728054785 21585481 104 14692307126569068953 21859007 373 16807275913970488887 22149856 69 18195274190671482379 2215653 11 9511455590309057857 22849339 104 14691988303126393261 22950370 63 9799690419793657863 23016692 55 9439405743658967226 23559900 14 18193848049952972399 270888 7 18412824707266241068 2748736 6 18410567362676520733 2767999 5 18273210902276969049 2838139 119 18343010112643361956 2916195 48 18409729539337294019 312425 54 16370724828982380809 34797466 226 17988932115956323719 351380 3 8646772192252022200 3680242 22 18260831458184700248 465052 167 10665235834223071704 5104073 3 18042412335703568035 5219985 13 18342457088581018630 543368 44 17846498115566866577 559249 180 8502384321588178699 5718773 13 7925614589385564929 59682541 52 16271655485941029740 5969126 39 18126279986105389367 7062679 13 9439405722390021436 7808743 9 18409445929181835507 7970288 3 8502383225913167080 960060 61 12679457590784164098 9981440 41 18334298681943231531 > 447.54 17.63 2.6 1.12 2.9 0.61 -0.05 -14.18 3.43 -0.04 -0.6 -1.16 0.16 0.79 > 997.344 > 238.4 > 2 5 10 $$$$