73255 -OEChem-05112417223D 55 59 0 1 0 0 0 0 0999 V2000 -0.4131 -2.4284 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -2.5395 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 0.4028 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -0.0312 1.9006 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7572 0.2585 -1.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 0.3783 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4952 -0.3835 -0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0429 0.1885 -0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3881 1.8094 0.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8630 -0.1265 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 1.6886 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -0.4620 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.1152 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.0492 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 2.7551 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -1.9077 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.2911 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -0.6639 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 0.0092 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 4.1501 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.3429 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 0.0342 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 0.6906 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -3.8562 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 0.3804 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 0.7027 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 0.0630 2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.9087 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 -0.0698 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 2.3223 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -0.9929 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 0.7012 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 2.2231 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 2.0644 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 -0.0188 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -1.5470 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -2.0471 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -1.1333 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 2.4010 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 2.8158 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -1.5191 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 0.1784 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 0.4381 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 4.2018 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 4.5384 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 4.8300 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -0.2245 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.9448 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -4.2200 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -4.1411 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -4.2981 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.9703 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 -0.9715 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 0.7776 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 0.1320 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 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 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 73255 > 0.8 > 1 2 > 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 > 5.2 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00011E2700000001 > 228.4195 > 50.958 > 10165383 225 17987259758354095609 10863032 1 18056489352945869779 10906281 52 18189920651123309125 10948715 1 18119529839023383033 11370993 70 18273211972098586614 11552529 35 17242189039712408666 11578080 2 17700984241110285873 121448 382 18060695113296794359 12173636 292 18341047436826494534 12236239 1 17967527999653549263 12403814 3 18342181076665603609 12422481 6 18046325463280481386 12633257 1 18202003274109722584 12788726 201 17973455587241152158 13004483 165 17838890791275951438 13140716 1 18267871772929071777 13224815 77 17603871139148593188 13583140 156 17917415558911898842 13965767 371 17468201041729672572 14142880 1 17969216751094264149 14787075 74 17604726602223719465 15163728 17 17984420741721359209 15463212 79 18339347665344899242 16945 1 18410866455735017677 17349148 13 17675922123163202848 17980427 23 18040442070368985637 18186145 218 17489318451272957124 200 152 17531529892232166083 20600515 1 17915183640121986199 21033648 29 18201433632808478176 21033650 10 18265073361713684836 22149856 69 17761799277869608089 23402539 116 18272078431502492221 23419403 2 14276247374448876003 23559900 14 18120951507320720982 23598288 3 18044392735748231350 3493558 16 16760262828191288272 350125 39 17908721535497310421 4340502 62 17558862575047760307 469060 322 18198354033819798867 81228 2 17914053359148554823 9862522 239 18335976454950333300 9981440 41 18266175041904014273 > 528.08 8.76 3.01 2 12 0.27 0.64 3.08 2.55 -3.34 -1.27 1 -0.57 -0.19 > 1159.484 > 287.2 > 2 5 10 $$$$