91668 -OEChem-04262416533D 57 60 0 1 0 0 0 0 0999 V2000 -3.0968 0.0165 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 -0.4398 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -0.5747 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2058 0.9443 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.5151 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7515 0.7631 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7155 0.6060 0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9846 -0.0087 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3331 -0.5539 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9809 -1.6611 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 1.8703 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.8582 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.4355 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -0.6891 0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6129 -0.9273 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.8594 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.8735 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 0.6229 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -1.8778 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.8728 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -1.9238 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.6286 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -2.2972 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 3.1976 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -0.6245 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 0.5213 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 0.4863 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 0.9612 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 0.3647 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.2807 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -1.4610 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -2.6102 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 2.8462 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 1.9590 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -2.2681 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.6172 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 1.5128 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 2.1602 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -0.8739 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -1.0990 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -0.1721 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -1.8611 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.8025 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -1.8090 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -2.8234 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -2.7325 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -2.1074 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 1.5389 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -2.3820 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -2.9369 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -2.6500 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 3.3500 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 3.2515 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 4.0427 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.5459 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 1.1006 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 0.8911 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 91668 > 0.8 > 1 3 2 > 20 1 -0.43 14 0.14 16 -0.29 17 0.45 18 -0.14 2 -0.57 20 -0.14 21 0.06 22 -0.14 23 0.06 24 0.14 25 0.49 26 0.66 27 0.06 3 -0.57 4 -0.57 43 0.15 48 0.15 7 0.14 8 0.34 > 4.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 8 11 13 rings 6 14 18 19 21 22 25 rings 6 5 6 7 9 10 12 rings 6 7 9 14 16 18 20 rings > 27 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 0001661400000001 > 82.0519 > 35.621 > 11315181 36 18408610253848898784 11595378 159 14273724119294754279 12011746 2 18409450263325823260 12166972 35 18113909294353720004 12236239 1 17346605183208444594 12403259 415 18113335336193325325 12616971 3 17632582672872473545 12788726 201 16844473624619627928 13224815 77 18410856598405382281 13583140 156 18040150708361650491 13782708 43 18041001777616940634 13944108 23 16239520918643053005 14347329 18 16878774990298214796 15163728 17 16589137213687908565 15183329 4 18335983086680459820 15188451 53 14764331756975560397 15196674 1 18341618165023736896 15788980 27 18186240632173855466 17349148 13 17561086903902063774 18186145 218 18113894953431375849 18222031 100 17846491501158753998 18681886 176 18273497893051919498 18927931 339 18130516279245828119 200 152 17989488510956266208 20645477 70 18339929311469937720 20775438 99 16694088059564956559 21033648 144 18340766061029845692 21033648 29 17822003237607892772 21033650 10 16588022381432233341 21267235 1 18270415931641394962 21709351 56 18334293197158548790 21859007 373 17969477395648511044 221357 26 18411131411814347005 22393880 68 18186512220056872419 23402539 116 17988927755699464961 23557571 272 17530686524085586989 23559900 14 18412822516975299856 23569914 2 16664263763759859116 24771293 8 17988635316890274600 3004659 81 18333737906060139746 335352 9 18342183245629180841 3380486 145 17831320645598076779 350125 39 18340779173259214320 4015057 19 18340767130302655224 46194498 28 17677620924304897620 463206 1 17560792268829300982 508706 21 18115301164073363276 5104073 3 18271813436104371730 5281201 14 18113900493649160780 7471813 234 17704068495622058640 7808743 9 16226598573218752525 9709674 26 18263932192522495314 9849439 229 15433100749958932181 9981440 41 17547288265413977904 > 532.17 12.71 2.45 1.62 7.03 0.66 -0.99 -1.88 -4.75 1.7 0.31 -2.92 0.17 1.12 > 1149.065 > 290 > 2 5 10 $$$$