57401284 -OEChem-04242417583D 54 57 0 1 0 0 0 0 0999 V2000 -9.6904 2.8600 -0.1271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.1794 -0.9648 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7735 2.3125 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 0.6401 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -0.7432 0.2114 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0920 -1.0808 0.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -1.5162 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -1.2849 -0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6324 -2.7736 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -0.4592 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -2.9834 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -2.1574 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 0.2054 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.3973 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 0.2984 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.1986 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 1.0577 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 1.2437 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.9823 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 2.0029 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 2.0960 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -0.3834 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -3.2537 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 1.3412 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 0.4030 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 1.7522 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 -0.1864 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 2.5121 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 0.5733 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2473 1.9226 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -0.9278 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -3.3628 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -3.1663 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 0.6049 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.6892 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -4.0452 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -2.6997 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.2978 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -2.5327 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -0.1038 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -2.4419 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.7812 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -0.3557 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 1.0031 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 2.6640 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 2.8454 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -3.0910 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -3.6977 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -3.9788 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 2.2780 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -1.2369 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 2.3703 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9764 3.5640 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2384 0.1007 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 52 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 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 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57401284 > 1 > 1 133 112 68 79 40 125 93 74 117 26 9 99 106 18 64 58 42 121 63 126 82 81 108 52 70 111 47 83 41 5 97 118 122 65 100 88 25 120 44 34 10 66 101 86 96 105 73 67 130 7 57 36 92 129 54 98 62 61 107 131 17 51 38 110 78 33 30 45 119 114 27 84 53 29 80 124 2 8 23 113 89 85 35 59 128 14 32 90 76 6 115 16 4 12 39 75 49 46 123 13 48 55 87 60 24 103 3 116 104 21 56 77 94 31 91 109 95 11 28 69 71 19 134 132 22 15 135 102 37 20 43 50 72 127 > 38 1 -0.18 10 0.37 12 0.37 13 0.1 14 0.45 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 0.05 2 -0.08 20 -0.15 21 -0.15 22 0.33 23 0.18 24 0.63 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.18 4 -0.57 40 0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.9 7 -0.57 8 0.27 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 acceptor 3 3 4 24 anion 5 2 7 16 19 22 rings 6 13 15 17 18 20 21 rings 6 25 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036BDFC400000001 > 79.1121 > 55.879 > 10 15 17967813851423461043 10168742 298 12966833656073424645 10670039 82 15123521293416102779 10835480 77 18413105052898492803 11181472 205 17488471772001901081 11409948 41 15841003161594636772 11409948 8 18261685835809065321 11607047 141 17533208674663235058 11828532 37 10807636939654005965 11991303 11 16271633573107342647 12098696 120 18202563999480736936 12539765 74 17988363655639574343 13383665 225 18187944841359696020 13668630 136 8286208257349124209 13911987 19 17060618893964112311 14347424 109 18263075531152032811 14556957 393 15554175852136572785 14617042 71 18340771447605137137 14931854 50 17489871535428004704 15064986 266 18412545431862153031 15183329 4 16128385900091059102 15320295 198 18271805761098540217 15347591 1 18411699893723432670 15350500 55 18410854356775280015 15461852 350 17989203789770452135 1577012 14 18271798026115426623 16664035 1 17904761072760884850 16989713 51 17559665339075190175 1754911 235 17846494834022143301 18335252 114 17060623309063632248 19302320 297 18041001764832349828 19315958 150 18409452445127420799 20105231 36 11887657513291188789 2026 5 9367356928603680037 20721686 124 17704077275004866886 20721686 146 18411984671982603556 21033648 29 18199172062086034832 21095123 293 18113903783979770964 21130935 74 18260547789028899451 212700 22 8358258133954229649 21424621 283 18260828172977798163 21585482 111 18337106774690487349 22002106 203 10737581556986804673 23576562 1 16987699355850942705 24771293 8 18260828203179323103 2851757 41 9007061291886899873 3627633 1 17622995112348059239 3711267 37 18336840770165014068 3918712 181 18200867487526236568 4073 2 18260551130212697251 4169191 19 18343021069558653761 504579 68 16774078479240817658 5080951 261 16588302848173233459 57527293 21 18041265622117105294 5758199 1 17749389273474734235 59682541 52 16558757815245491630 636775 72 18336827486701436629 6438161 24 9943806677368773884 6691757 9 16298662893181299387 9689198 14 18343022207028518716 9962374 69 10881695632037590817 > 596.42 31.27 3.5 1.16 12.76 0.95 0.08 -32.83 -3.25 0.6 0.31 -2.04 -0.31 1.52 > 1263.278 > 336.6 > 2 5 10 $$$$