72078831 -OEChem-04242423303D 45 47 0 0 0 0 0 0 0999 V2000 2.6333 -1.9790 0.2352 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 4.5041 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 3.6709 1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.5697 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.7734 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -0.2032 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 1.1258 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.3885 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -1.1383 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.0437 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 2.1939 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -0.8640 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -1.3630 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 0.0264 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -1.4912 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -0.5062 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -1.4014 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -0.4164 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -2.0590 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.7420 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 3.5113 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7178 -1.2358 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 -0.2096 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 -1.3270 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 0.0554 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 1.0188 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 1.4624 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -2.0800 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.9042 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 2.3480 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.9122 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -0.1565 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -1.7628 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 0.0085 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -3.1383 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 1.8221 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5558 -2.3060 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -0.6737 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7982 -1.1009 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 0.8326 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 -0.7947 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7958 -0.2064 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 -1.8464 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5272 0.6081 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 5.3553 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 45 1 0 0 0 0 3 21 2 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 3 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 11 30 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 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 72078831 > 0.8 > 1 17 20 13 10 23 22 8 27 12 11 21 26 19 7 9 18 24 14 25 16 6 3 15 5 2 4 > 35 1 -0.08 10 0.03 11 0.06 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 0.37 23 0.37 24 -0.15 25 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.5 5 -0.84 6 -0.09 7 0.14 8 0.33 9 -0.18 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 21 anion 5 1 4 8 13 14 rings 6 10 12 15 16 17 18 rings 6 13 14 19 20 24 25 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 044BD5EF00000001 > 79.1244 > 40.725 > 102385 1 17693943994605206167 10688039 33 18334859402686942620 11045515 52 18260264165966634164 11578080 2 12253060423645351766 11646440 116 18408891753904583443 12166972 35 17822014224392504476 12236239 1 17489869362465222231 12516196 113 18411135861431971083 12788726 201 18263636286497861754 13004483 165 18412256234053215000 13533116 47 18343300341265159946 13590594 115 18413108368851226361 13673619 4 17822296825225704367 13782708 43 17750240373417482603 13899415 154 18339652229590649508 14347332 77 18270118981860847086 14840074 17 17989207061928928598 14955137 171 18339366382595811275 15131766 46 14331687194885093858 15183329 4 18333726893173461115 15198563 99 18336828576457391092 15276724 80 18413109442060183220 15439362 3 18051688042812483449 15849732 13 17917992806600543007 16087824 20 18266741282499515277 17492 89 18123750860089753838 17980427 23 17703526445158503545 18006028 8 18412824689885775479 1813 80 18201734958485266276 20238998 120 18342174474990250601 21049683 271 18189341323778957181 21236236 1 18270964544456009625 21267235 1 18411142411979920454 21285901 2 17988370269087090518 21344244 181 12613026150390897504 21641784 216 18335436633892121780 21792934 111 18341036459233211064 21792961 116 18187356593384229839 221357 26 18335411379552446949 23175994 123 18408323311109801431 23558518 356 17973455308210293626 23559900 14 18265328585834198475 23576562 1 18265602368677372599 24771750 20 17683820069388272340 283562 15 18337110047206900050 3004659 81 18040151821164127914 350125 39 18341896260663201168 4073 2 17458632267316967474 437815 12 18335701663491218239 5104073 3 18268985385804880434 5171179 24 17917128585765925505 5283173 99 18041272171588174084 5969126 39 18342451504727914164 59755656 215 18333732390552758462 6009941 240 17676210152460532435 7164475 11 18338798888946526212 > 496.64 16.58 3.32 1.04 0.11 5.81 0 -9.79 -1.43 -0.05 0.55 -1.38 0.09 0.31 > 1053.461 > 279.4 > 2 5 10 $$$$