8256806 -OEChem-05062402563D 50 53 0 0 0 0 0 0 0999 V2000 -5.5005 -0.5913 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.7434 -2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -3.4057 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 1.4541 -1.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.5801 0.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.7108 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.2819 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 2.3840 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.9338 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -2.4443 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 0.1125 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -1.9584 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -2.2263 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -1.2915 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.7349 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 2.8636 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.5045 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -1.9618 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 4.6514 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 4.2166 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 -1.0414 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -1.0436 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -1.5007 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -0.6336 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -1.1037 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 0.2464 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.2237 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 0.4513 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.0028 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 1.0349 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -3.5022 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 1.7832 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 4.0811 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 2.5394 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -1.5004 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -2.3262 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 5.7041 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 4.9313 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -0.6865 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.5423 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 -0.7885 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -1.6268 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 0.7724 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.0639 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 1.1368 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 0.5183 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -0.7751 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 1.5043 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8535 0.5738 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 1.8128 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 8256806 > 0.8 > 1 25 26 8 28 9 23 22 3 10 24 30 7 33 29 11 13 32 14 12 16 21 27 15 6 18 31 5 4 19 2 17 20 > 44 1 -0.36 10 -0.18 11 0.63 12 0.03 13 0.47 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 12 17 18 21 22 23 rings 6 14 24 25 26 27 28 rings 6 4 5 7 8 9 11 rings 6 8 9 15 16 19 20 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 007DFD2600000001 > 105.1512 > 45.704 > 10006869 2 18339350873716994202 11646440 116 18337966635764002267 12156800 1 17612274534584279321 12166972 35 18131067186643649347 12516196 113 18411982481074605986 12788726 201 18335987484911515936 13004483 165 18266168453097400955 13134695 92 18410288108313725871 133893 2 17544167825285251630 14068700 675 18059848468280007633 14466204 15 18408319961230495849 14955137 171 18193863623826108610 15131766 46 16054597747971126762 15210252 30 18260550065044288196 15238133 3 18187654587400974271 15439362 3 18051692445164342593 1601671 61 18335419088481179450 17138139 8 17186112559553869157 17980427 23 17489321801532227049 20600515 1 18196676170564557758 20642791 239 17679891433291445564 23558518 356 17830734257870957522 24771293 8 18128521851205310912 3493558 16 17603876580418834797 35225 105 17838909139702573016 465052 167 11672064159580260742 469060 322 18335428950337897952 6443956 14 18339642364351717472 70251023 43 18123190095673689498 9981440 41 17264632091013142794 > 589.82 10.98 4.61 1.64 9.78 6.26 0.2 -3.38 1.42 -0.38 -1.03 -0.22 0.29 0.44 > 1300.009 > 315 > 2 5 10 $$$$