20694945 -OEChem-04262402143D 67 73 0 0 0 0 0 0 0999 V2000 4.3878 -1.6375 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8658 -1.9762 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 0.6830 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 0.2291 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 2.4075 -0.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 0.1905 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 -0.7377 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 -0.2909 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 -0.0059 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -2.3142 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -0.1944 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 0.0899 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 -2.2094 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 0.5327 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0714 -1.7625 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1332 -1.4793 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -0.6354 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 1.1708 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 0.2637 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 2.5343 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 0.8019 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 3.0522 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 2.1617 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 1.2281 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 0.9627 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -0.2572 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 1.9250 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -0.5146 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 1.6675 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 0.4476 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 -0.9659 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8408 -0.9288 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5215 -2.1155 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4824 0.2913 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9081 -2.0806 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8691 0.3264 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5819 -0.8597 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0291 0.0955 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 0.5828 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8519 -3.3615 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -0.7638 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 0.8512 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 1.1487 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -0.2745 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 -2.6263 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -2.8255 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 1.5880 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3324 0.4872 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 -1.8477 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 -2.3593 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7811 -1.8717 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2271 -1.5600 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 1.4092 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.8025 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 3.2197 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 4.1183 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -0.7575 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -1.0227 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 2.8811 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -1.4799 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 2.4266 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 0.9370 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 -3.0738 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 1.2333 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4632 -3.0038 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3956 1.2759 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6618 -0.8325 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 31 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 53 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 23 1 0 0 0 0 5 24 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 62 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 22 2 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 20694945 > 1 > 1 5 3 6 4 2 > 43 1 -0.57 17 0.57 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.23 24 0.13 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 0.12 31 0.54 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 0.03 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.27 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.06 > 8.2 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 4 5 24 cation 5 4 5 21 23 24 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 32 33 34 35 36 37 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013BC7A100000001 > 115.0988 > 83.706 > 10 15 12247681569511852517 10054150 59 12185823170584892345 10076449 9 17458060465804544997 10100884 174 18411701002446480859 10168742 298 16950286195544596858 10533779 47 15984831406841801862 10580692 12 18413389852243863136 10930396 42 14692571018956757067 11061554 47 8718829769089709398 11211813 74 8646775499862227896 11408170 108 17632021857628841871 11456790 92 16845296064376536323 11607047 74 18191871334911965212 11828042 206 17894345584337330541 11828042 53 18198061367372469521 11966995 178 9583524222608524296 12013929 2 18333446548780542405 12013929 94 18342460331497481072 12089408 11 18335144171877240796 12522641 24 17846494885952362336 12539745 222 18131355172886324545 12559415 141 18410023134739393355 12559415 43 9079116622593243887 12592606 108 18409730655723050153 12741549 16 16630808807877001705 12758862 56 18335977666822077681 13008946 335 12607404403604950101 13947934 56 18411698764932530097 14026016 60 15647602364735104442 14202775 3 18261677086629198587 14344974 52 11963397358199183945 14617042 71 9655578522047807723 15065858 18 18411412891186160605 15198563 99 15647330789056631054 15247644 1 17676205766851395059 15320294 125 17917989499296299797 15392192 104 17489592260455659806 15424357 1 18341896235447882849 15510794 2 18040436624851042249 15773216 30 16226314911877069427 15773879 343 18333169470511413466 15890870 6 18113338608848376210 16728433 110 18411979191151120024 1754911 235 11674880005033104227 1818759 1 18410012143790410483 18354007 30 17343518709107209465 19302320 297 11887666291064767706 19841028 212 18410009978842070145 20105231 36 18202289066124606478 20156587 128 14924211691183205729 2026 5 18337106778626563307 21026386 10 17844256108939403502 21130935 74 18127974110205799178 21267235 1 18411419518689969973 21362267 313 10519444986321597541 21895431 317 18261104137084603130 22164985 6 16950558913003713150 232437 2 18410575080373392867 23524908 199 12324232838172544248 23576562 1 14780127405660853943 2851757 41 18410018736565716643 306946 40 14201403828752768958 3430473 40 18270402668054956226 3711267 37 8358259288973111863 395649 100 10807923870510787309 439807 62 18260550034926516310 44389302 135 17918275337812830159 4461854 278 17775004613168903110 4516262 110 10159710071156280345 45377200 153 15792021129979675841 4760202 70 18260841410362702380 54039377 194 18411700993919440165 5719381 82 18411419518895418955 57676310 78 11458689580196515320 57828716 72 16081375198567406228 57828716 8 17458054938925745890 6081469 158 17821445763795679741 6691757 9 15985093112279546341 9663363 56 18334573551919097160 9937071 3 18202849850697254407 9962374 69 18340482365412553133 > 729.78 46 2.57 0.92 58.44 0.55 -0.01 -32.48 -1.76 -0.54 0.03 -2 -0.15 -0.51 > 1649.177 > 374.7 > 2 5 10 $$$$