71298177 -OEChem-04232415043D 72 74 0 1 0 0 0 0 0999 V2000 1.7742 0.2677 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -2.7180 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 1.1530 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -0.3374 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.4594 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -0.1920 0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -4.1034 2.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 2.9042 2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 4.8653 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 3.1756 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 1.9206 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 2.2466 -2.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -0.0041 -1.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 1.0097 -3.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 -0.2924 2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -5.4288 -1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -3.2294 -0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.8962 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0788 -1.4689 1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4095 -1.9262 0.9801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9076 -3.2792 0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7466 1.4044 0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6717 -3.7314 1.2488 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2797 2.6039 1.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1269 -0.5344 1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 3.8251 0.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2073 3.4782 -0.5577 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5789 2.2567 -1.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 0.5305 0.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6312 1.0820 -1.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8979 1.8993 -1.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1468 1.1164 -0.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9965 0.6120 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3628 1.8090 -2.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 -0.2471 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -4.3142 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -3.9974 -3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -0.6709 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -1.6166 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.0443 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -4.0142 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 1.5820 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -4.6202 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 2.3635 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 0.4236 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -0.9944 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 4.2039 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 4.3440 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 2.4834 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 1.3590 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.2737 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 2.8397 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 1.7422 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 1.4639 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -2.3772 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.1454 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 1.2112 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 2.6683 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -4.7539 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 -1.2724 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1240 0.1888 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 3.1128 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 5.6243 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 3.1360 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 2.6431 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 2.7556 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 -0.6486 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.7380 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -3.9321 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -4.7874 -3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -3.0481 -3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 -0.8406 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 23 1 0 0 0 0 7 59 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 26 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 72 1 0 0 0 0 16 36 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 71298177 > 1.2 > 1 26 18 22 16 4 39 38 15 21 55 46 25 10 45 54 50 29 6 59 8 52 40 34 30 53 42 31 33 28 32 2 36 51 35 58 49 47 24 23 7 44 9 13 43 57 37 20 56 48 12 27 11 14 17 5 41 19 3 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 59 0.4 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 72 0.4 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 19 20 21 23 rings 6 3 22 24 26 27 28 rings 6 6 29 30 31 32 33 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8100000001 > 99.5445 > 152.481 > 10165383 225 18191038982385309481 11578080 2 17904773524598549616 12160290 23 17618484919554290987 14705955 166 10961703863592547310 15210252 30 17391076937128745940 15775530 1 17826268213337683107 15815584 197 17975111181032493930 20600515 1 17542210277501137628 21304303 282 17546413015001784698 21857420 4 17759508976875954084 22121540 332 17977964692895393939 22149856 69 18113345224400330185 23559900 14 17822562795207050253 26353 1 17764876792584818182 27425 322 17985267628100482757 3388396 114 17765473905473224934 44802255 64 17102606082032734132 46194498 28 18261965054730939919 6287921 2 18259983769321613367 > 662.55 9.9 6.87 3.01 20.2 4.52 -1.42 -5.79 -1.53 -10.91 -0.93 -0.48 0.83 2.33 > 1365.239 > 370.3 > 2 5 10 $$$$