70193026 -OEChem-04252401573D 40 42 0 0 0 0 0 0 0999 V2000 3.1643 -2.1159 -0.4984 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -1.9548 -1.4327 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.0843 -2.4388 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -2.9100 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 -2.0187 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -0.0882 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 2.7672 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 2.2989 -0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 4.4240 -1.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 0.5704 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.4940 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 1.0337 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 1.1817 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -0.7546 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 -1.6282 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 0.1381 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -1.1811 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.6921 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 1.3696 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 3.0968 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.3907 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 1.0680 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.5786 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.2856 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -2.7722 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -1.3103 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -1.0631 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.4709 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 0.5513 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 1.7502 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 1.2139 3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 0.3449 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 4.7204 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 5.0617 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -4.3364 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -2.7160 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -3.2275 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -2.1045 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -3.4226 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -3.3961 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 70193026 > 0.8 > 1 13 12 5 9 7 4 14 6 10 8 11 3 15 2 > 32 1 -0.34 11 0.31 12 0.31 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.34 20 0.72 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 1.3 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.36 5 -0.36 6 -0.36 7 -0.62 8 -0.62 9 -0.9 > 5 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 7 8 9 20 cation 6 10 12 14 15 16 17 rings 6 13 18 19 21 22 23 rings 6 7 8 10 11 12 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042F0F8200000001 > 108.9072 > 45.708 > 10165383 225 17833562188766510373 107951 10 18048885095725607405 1100329 8 17400634927036898323 11582403 64 16400480843657026072 11796584 16 18051125901013942466 12160290 23 17968929774290840153 12403259 327 16055202513019538435 12549972 3 17416385598524177112 12553582 1 18115867571828268587 12623949 98 17631460140373206471 12788726 201 18114177566263346097 13402501 40 18272092703584403574 13533116 47 17559680727483626747 13583140 156 15840980200187749209 13617811 41 18042402439957272701 14022347 108 18115019826877808907 14251740 79 18195262013753772042 14790565 3 17763189033973827617 14910302 57 18340199709198458284 15475509 8 18410577301900211103 15635459 17 18201440324140632810 15664445 248 18190174779188554664 16752209 62 18040981965179976697 1813 80 18264207075183406953 20600515 1 17896589764297932197 20693207 138 18273218560762930884 20905425 154 18338785720055083579 21285901 2 18341606070490802815 21756936 100 16517682160791810396 23557571 272 18337383937535551832 23559900 14 18340481184555366756 314173 41 17972315385161149363 484985 159 17270628775480078622 66674814 147 17194843055018475415 70634741 139 18266760004361841654 7399639 24 17986090019637266432 81228 2 18409447024810121825 9658208 31 18196922276301645153 9709674 26 18339642342750059450 9862886 166 18340211783190609206 > 480.7 8.7 4.12 1.78 1.93 1.6 0.24 -6.61 -2.98 -3.24 -1.03 2.16 -0.41 2.44 > 1058.401 > 261.8 > 2 5 10 $$$$