68281257 -OEChem-04252413313D 61 63 0 1 0 0 0 0 0999 V2000 -0.6109 0.1896 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -1.7586 -1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 2.1995 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.3742 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -0.2788 0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 3.1711 -0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -1.0516 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 1.4291 -0.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 1.3245 1.4198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3579 0.8934 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6439 0.1187 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 2.0851 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 0.4280 0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4841 2.0548 2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -1.3168 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.1658 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -1.9345 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 1.1135 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 -0.5399 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -1.7830 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -3.3257 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 2.9254 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 4.4517 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -3.1696 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -3.9388 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -1.3759 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.4033 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -0.2771 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 0.3856 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 0.6453 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 1.2783 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 2.0038 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 0.2723 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -0.7367 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 0.3449 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 1.8140 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 2.4168 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 1.1945 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.4152 3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 2.3423 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 2.9729 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 1.5310 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.4364 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -1.1104 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 0.0155 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 -1.2547 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -3.9400 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.0815 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 2.7561 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 3.7873 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 4.6736 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 5.2722 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 4.4600 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -3.7013 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -5.0201 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -0.1130 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 2.6176 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -0.8692 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 0.3151 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 0.7833 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 1.9121 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 57 1 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 68281257 > 1 > 1 5 6 8 4 3 7 2 > 37 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 2 -0.57 20 0.12 21 -0.15 22 0.27 23 0.27 24 -0.15 25 -0.15 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.68 30 0.16 31 0.16 4 -0.57 47 0.15 5 -0.66 54 0.15 55 0.15 56 0.37 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.55 8 -0.62 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 20 21 24 25 rings 6 8 27 28 29 30 31 rings > 31 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3A900000001 > 116.7826 > 50.748 > 10498660 4 18413112766712614182 10670039 82 18339097995138702636 10675989 125 17613712623179612765 10871710 139 18341622481444887185 10906281 52 18200328691750988055 1100329 8 18268435813529717498 11607047 403 12708669003642074002 12422481 6 17313386665006461013 12788726 201 17988648462677002090 13911987 19 18409732846145705205 14020679 6 17968381272364414083 14068700 675 18131066090983974641 14117953 113 18337670802764329796 14394314 77 18410857685312449344 14787075 74 17917710171491974123 14790565 3 18410859828157855365 14840074 17 18261970603860204704 15439362 3 18120369019836221077 15575132 122 18261399927339759100 17980427 23 17703522034027039441 19319366 153 17894903053827787002 20511986 3 18261098717262350216 20642791 178 18263376926582207229 20715895 44 18115863001661526725 21304303 64 18335702690163053533 21792964 463 17240780475450475636 22311459 1 18194401332014690063 23559900 14 17845086449499606952 3178227 256 18338251457021643459 350125 39 18337956813606754343 463206 1 18191312774213906556 469060 322 18409740533936997248 6036956 94 18262531380597974980 7226269 152 18202004351718927472 > 594.56 11.99 4.47 1.46 9.9 0.4 0.52 2.87 -1.91 -0.96 -0.41 -0.59 1.01 -0.71 > 1257.544 > 329 > 2 5 10 $$$$