441429 -OEChem-04252411443D 44 45 0 1 0 0 0 0 0999 V2000 2.4849 -0.4501 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 0.9964 0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 -0.8587 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -2.5185 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -2.0561 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 -0.0841 -2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -1.5217 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 2.2304 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 1.2989 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 2.8829 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -0.2950 1.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4063 -1.2593 0.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5661 -1.3814 -0.8084 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8433 0.0133 -1.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7733 -0.7102 -0.2259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7979 -1.2945 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5057 0.9062 -0.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6876 0.8891 0.9766 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6683 0.7398 -0.6988 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2829 -0.7649 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 1.5889 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3852 1.6484 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.2093 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.4344 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -1.9750 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 0.4697 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -0.7927 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -2.2929 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 0.5685 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 1.3702 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 0.7752 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.7378 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.0317 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 1.7202 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 1.2189 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 2.7090 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.5686 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -2.3753 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -1.6320 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 0.8203 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -2.4364 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 2.7554 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 2.2215 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 3.5041 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 43 1 0 0 0 0 10 21 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 441429 > 0.8 > 1 35 6 48 47 24 7 28 43 23 4 16 36 44 27 17 12 37 10 21 30 9 8 19 40 18 45 33 3 22 38 46 2 39 13 26 20 15 11 5 31 32 25 42 34 41 14 29 > 28 1 -0.56 10 -0.68 11 0.28 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 5.4 > 19 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 14 16 17 18 rings 6 2 11 12 15 19 21 rings > 22 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BC5500000001 > 58.1988 > 96.552 > 10498660 4 18334299794112530437 10646746 165 18335134297889371584 10764073 3 17762583259370094272 11640471 11 16805602615791287682 11759241 127 18128240375817162733 12173636 292 18335974265107641511 12670546 177 17703504488758035407 12788726 201 16881054513872802707 128620 24 18335424611940731099 12892183 10 8502363443298556839 13224815 77 18261116270250363785 13675066 3 12035437346533260307 14123260 362 17749118785271981053 14790565 3 18195245517344096577 15239191 94 13830138281961289807 17349148 13 17749097915873013123 1813 80 13470397890501310675 18186145 218 18059582368658365003 19862831 5 18412548678060070595 20645477 70 17203331138913616430 21713013 43 17704079498979610983 21864079 5 16878231861402261477 22646028 28 13254797919084679871 22749437 52 17967814967819818901 235170 7 17703785959455739429 23557571 272 18262800790815501827 23559900 14 18411697660539807418 23596394 208 17846781823277464510 238 59 17775009041648455346 2838139 119 17827651562859945492 4028521 119 18260829276530827901 474 4 17095244700527506499 5161694 15 18059020479577449574 5281201 14 18202005408333564734 6049 1 18271537462833223002 633830 44 17603589586646342611 7615 1 17458338662998626098 9709674 26 18341606049147913099 9981440 41 17969219113220002880 > 394.06 9.44 2.4 1.69 3.55 0.5 0.15 1.5 3.2 0.5 0 -1.68 0.11 1 > 806.096 > 223.1 > 2 5 10 $$$$