11667893 -OEChem-04232410073D 51 54 0 0 0 0 0 0 0999 V2000 0.3715 -1.5474 1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 0.3097 1.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -1.5874 -0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -0.1122 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.9863 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 4.8803 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 0.6074 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 0.5335 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -0.0298 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -0.1792 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 -0.1704 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 2.0640 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.4108 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -0.6769 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -1.0693 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.9404 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -1.7911 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -2.3370 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.5179 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -3.7034 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.8061 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 2.2330 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -4.2233 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -3.3304 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 2.8691 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.9043 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 4.1860 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 4.2196 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.4442 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1204 -0.3077 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 0.0502 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6190 -1.2247 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6038 -0.1435 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5973 0.2519 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 2.6428 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 2.1250 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 2.5579 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -0.2933 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -0.7329 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.2420 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.8433 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -4.3760 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.2148 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.6291 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 0.6499 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -5.2937 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -3.6849 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 2.3663 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 2.4294 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 4.7343 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 4.7946 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 41 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 24 2 0 0 0 0 6 27 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 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 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 11667893 > 0.8 > 1 20 45 84 42 82 81 40 36 7 43 14 37 39 30 68 62 78 32 75 69 80 67 21 51 24 66 2 26 85 28 46 60 65 12 47 44 74 6 27 73 83 25 23 56 55 3 19 70 58 63 41 76 22 17 61 29 8 34 77 16 53 79 50 18 72 5 33 54 38 49 15 31 48 52 35 64 9 71 59 11 57 13 4 10 > 39 1 -0.57 10 0.1 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 0.54 18 0.09 19 0.41 2 -0.87 20 -0.15 21 0.51 22 -0.14 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.55 31 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.37 42 0.15 43 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 0.14 8 0.37 9 -0.14 > 6.6 > 13 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 11 12 hydrophobe 5 2 7 8 9 10 rings 6 5 18 19 20 23 24 rings 6 6 22 25 26 27 28 rings 6 9 10 13 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00B209B500000001 > 113.9428 > 66.06 > 10483366 6 18263098707976814644 10615611 76 17916607361846338209 10675989 125 18272091659649466600 10763959 59 18337389314839582045 10937287 8 18051412065630456852 11059048 146 17831873716963498340 11059845 2 17620450838710713056 12166972 35 18200590290035576563 12236239 1 17845648132485349283 12925494 130 18335698287959173381 13590594 115 18194968431263818874 13878862 14 18262499430398693477 13944108 23 18333736788873700276 14556957 393 17688346429086912702 14848178 96 18267867370403353936 15021287 119 18198901422895651823 151778 21 18189341349712356140 15629462 23 17540828191649723002 16988056 13 18337667521367493948 1768 85 18336838584141834697 17844677 252 18338520716889648783 1813 80 17984428438445405870 19319366 153 18200874105442396385 21033648 29 17530960246767771479 21133410 127 17968373566993541373 21365058 113 18194700171685733302 21860390 5 18342745100566460870 22122407 14 18268444442931866681 23522609 53 17702963517180857897 23559900 14 18410009893101440971 24771293 8 18200856449918870442 4015057 19 18335707083634925387 44317340 157 18411702093589355985 474 4 18338796818255448258 58902169 19 18057867071265023997 6034566 193 17756714396201903493 6086070 43 17972299738932977839 6201320 215 16106986435561243728 6823239 73 16443641124384867502 9981440 41 17979066416731111762 > 545.45 13.31 6.02 1.39 19.29 4.1 -0.14 3.13 0.55 -13.66 0.03 1.1 0.4 0.13 > 1193.639 > 295 > 2 5 10 $$$$