66965832 -OEChem-04192400273D 51 55 0 0 0 0 0 0 0999 V2000 -2.2138 -2.8804 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 0.3980 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -1.3760 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -0.5484 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 0.6057 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -0.1402 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -0.5539 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -1.6517 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 0.5589 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 1.3736 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.5491 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -1.7230 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -2.8227 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -2.8407 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 1.2801 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 2.0949 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -0.2520 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 1.4506 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -1.7802 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 2.0483 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -0.3017 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 1.2674 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 0.1942 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 1.0025 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -1.3570 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -1.1122 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 2.5739 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 0.4591 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4648 2.8187 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3507 1.7634 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 1.3309 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 0.3274 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -3.6958 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -3.7482 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 1.2561 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 2.6989 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 0.1207 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.3071 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -0.2057 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 0.4542 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 1.9040 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 2.0633 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5427 2.6100 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 0.2814 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 1.8232 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -2.3923 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 -1.9516 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 3.4142 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5798 -0.3503 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 3.8338 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 1.9548 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 66965832 > 0.8 > 1 13 14 6 11 3 2 12 5 15 16 7 4 10 9 8 > 43 1 -0.57 10 -0.14 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 0.14 19 0.54 2 0.03 20 -0.15 21 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.27 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.55 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 6 0.13 7 -0.15 8 0.23 9 -0.14 > 4 > 9 1 1 acceptor 1 2 donor 1 4 donor 3 2 3 6 cation 5 2 3 6 7 8 rings 6 21 22 23 24 25 26 rings 6 22 23 27 28 29 30 rings 6 5 9 10 15 16 20 rings 6 7 8 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03FDD14800000001 > 94.0724 > 45.806 > 10 15 18259987084925648307 10280341 67 18341037567018872913 10835480 77 18412824651906367953 10939801 23 18186804720758555444 11297750 10 17609492731680605326 11409948 8 18334590053884776913 11475781 23 18131075939528367044 11607047 141 17751072505576155267 12013929 29 17697321716618611985 125118 31 18408887317161181288 12522641 68 18202002148702360303 12539765 74 17845661344099755519 12988421 55 17894899738055219375 13248334 5 18122626054698497407 13540713 4 18340506507187477503 13673619 4 9223230749980475931 13685833 64 8070025571120052343 13782708 43 9367339315369339411 14294032 229 18340760537380163166 14565420 104 18260266308960421922 14931854 50 17489593346075090016 15183329 4 18272655653411237713 15392192 104 15357994372847900034 15400415 2 18341333284993178287 15510800 12 11314302828266407384 1577012 14 18335136509565634694 15803439 3 16343701036785366815 16126227 98 18412547600882855899 16989713 51 17630881815223336463 16994733 274 18408321077732297273 1768 4 18343592837375307497 19302320 297 18260271870969547788 20105231 36 11815887991130686141 2026 5 7853574604661049921 20554085 129 17988633108696822690 21033648 29 17986939925472454834 21298829 104 18411984654655228933 21424621 283 18334858316155253403 21585481 104 15051465868584267497 22122407 14 17823147885479693912 23522609 53 17387424639117351558 23576562 1 16199568308701538801 24204213 133 17827908539064054082 24771293 8 18408040715379008477 25025965 108 11891630069987633785 25269216 80 16773220912285618261 2748736 6 18410849958354326501 2838139 119 18341606074743643422 306946 40 17060047199858288480 312425 54 16298389088709607034 3411729 13 18408602539840527394 3663271 9 17676203597755071531 3918712 181 18272366490664931744 406291 66 8358250437388256441 4073 2 18261398849625214899 44249763 50 17631999953221655046 465052 167 11097857380575920786 5080951 261 17023180587653188835 5219985 13 18413670214301798566 54039377 194 8574717910134987752 5470011 282 13398621783882201793 563151 248 15502375646800439483 5718773 13 9079115548919082197 5937810 71 17489034773601185705 59682541 52 15626231208586358692 636775 72 18411417332667985881 6700243 42 8356879462431932210 6712543 237 15357705180226506425 9849439 229 18408606963477215030 9896288 288 11747753406476198751 9962374 69 12252197306500439651 > 596.57 26.55 3.08 1.24 16.28 0.62 0.12 -24.21 3.46 1.45 -0.67 -3.24 -0.31 -0.21 > 1346.571 > 316.5 > 2 5 10 $$$$