199507 -OEChem-05102404503D 48 52 0 1 0 0 0 0 0999 V2000 -6.5489 -0.0158 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 1.6487 -1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -2.1491 -0.1655 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.8222 0.6525 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -0.3785 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.3823 -0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9678 0.1084 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.1409 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -0.1081 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3795 -1.3708 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 0.8951 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.6568 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -1.2905 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 0.1122 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 0.8125 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 0.6744 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -3.4392 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.5751 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 2.2839 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -0.3305 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 1.5912 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 2.0565 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 2.8481 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -0.9997 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 0.8403 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -1.3473 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -0.3538 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -3.0648 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -2.4133 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -1.9725 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.1197 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 1.6757 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -3.9644 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -4.1064 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -3.3240 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -2.5101 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 2.9474 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.2878 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 0.2255 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -1.1074 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 2.2245 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 2.2361 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 2.5023 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 3.9300 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -1.6228 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -1.6441 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 1.5473 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 0.2407 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 16 22 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 199507 > 0.8 > 1 5 7 6 4 2 3 > 30 1 -0.56 10 0.27 11 0.03 12 -0.29 13 -0.18 15 0.57 16 -0.15 17 0.27 18 -0.3 19 -0.15 2 -0.57 20 0.3 21 0.3 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.81 32 0.15 36 0.15 37 0.15 38 0.27 4 -0.66 43 0.15 44 0.15 5 0.03 6 0.41 7 -0.17 8 0.18 9 0.2 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 5 5 13 14 16 18 rings 6 1 4 20 21 24 25 rings 6 11 14 16 19 22 23 rings 6 3 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00030B5300000001 > 63.6181 > 50.993 > 10 15 18260822744191948424 10411042 1 17835240039600722622 10835480 77 18335977555359065117 1100329 8 18412541025040415282 11045977 3 18113624486297719355 11421498 54 17131558228430580683 11488393 25 17914908530166385623 11578080 2 17201061846088402194 12107183 9 17691691086948123137 12236239 1 17560799909929327049 12403259 415 18186795859744703301 12592029 89 18409730621294961242 12730499 353 18408327695838842194 12788726 201 17489320680213986424 12838862 33 18340187662548799304 13140716 1 18338791334289060738 13402501 40 18334295353395745769 13533116 47 17560803195806174746 13540713 5 18194387022026639158 13583140 156 17169245123021877342 13785724 45 17836368142588281370 14341114 176 18334582338799744497 14790565 3 18341050821561618079 15196674 1 18410855490192958863 15475509 35 16660908999480481400 17844677 252 18409454652688006249 20028762 73 18130785625056001878 20157964 124 18411418397671441405 21033648 29 18336529569392385761 21033650 10 15625407678339689352 21197605 99 18338523066005222787 21236236 1 18271524320898409423 21267235 1 18339929217128466986 21315763 129 18336544915600255933 21623969 137 18411989061497240587 21682296 61 18127700326582339342 23227448 37 18340485668031498350 23557571 272 17168143386986177525 23558518 356 17828479499199007298 23559900 14 17531537498693321171 239999 70 18342181020825916518 25147074 1 18200016456271439646 335352 9 18412263931204380510 338550 245 18263084468978332630 350125 39 18410293609744656948 3545911 37 18410856590253544160 4073 2 17894919567464771955 42630746 31 18272091573775551894 4325135 7 18272928328574542919 4340502 62 18343021107469346580 474 4 18342458114534792074 474229 33 18412826889278490923 5104073 3 18261680285856958401 59755656 215 18335704905532462110 7495541 125 18187367610196558688 9999458 23 18260267452043571430 > 487.81 13.78 2.9 0.82 13.51 0.77 0.01 -4.04 1.62 -2.38 -0.57 0.61 0.09 0.37 > 1079.066 > 260.9 > 2 5 10 $$$$