57825342 -OEChem-04162410113D 53 56 0 0 0 0 0 0 0999 V2000 4.2975 -2.3442 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 1.4741 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 4.0322 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 0.3775 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -2.0298 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -0.7307 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -0.0488 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -0.0491 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 0.0041 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 0.0035 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 0.6722 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -0.7968 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 2.4260 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.0612 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 0.2753 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 3.3765 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 3.0225 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.9354 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.0959 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 4.9772 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -1.0165 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -3.3267 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.2595 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -3.4158 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -3.6531 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -1.7657 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -0.5870 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 0.9728 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 0.9725 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 -0.5875 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -1.0145 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 0.5493 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 0.5483 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 -1.0152 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 1.7318 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9862 0.6348 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 2.9945 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 1.8899 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 1.2791 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 2.5904 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 4.1284 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 2.8186 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 2.4537 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 3.5101 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 5.4929 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 4.4862 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 5.7517 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -0.1253 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -4.2461 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -4.4186 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -4.2043 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -4.2056 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 -3.5320 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 57825342 > 0.8 > 1 9 30 39 10 31 22 35 23 14 33 26 29 37 16 36 12 8 17 2 21 43 18 41 13 3 25 28 27 42 4 5 20 34 38 15 7 6 32 11 24 40 19 > 22 1 -0.36 12 0.48 13 0.37 14 0.37 15 0.41 16 0.27 17 0.27 19 0.31 2 -0.84 20 0.27 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 3 -0.81 4 -0.62 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.14 > 5.4 > 8 1 1 acceptor 1 3 cation 3 2 4 15 cation 3 4 5 12 cation 6 18 19 21 22 23 24 rings 6 2 3 13 14 16 17 rings 6 4 5 12 15 18 19 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372583E00000001 > 80.8063 > 40.774 > 10165383 225 18047492280944892829 102385 1 18193276527398101146 10411042 1 18194402191260596658 1100329 8 18339648953184814842 11045515 52 18119526544255894510 11049842 53 17683259314885877940 11265709 11 18267868272372547910 11331351 85 17629766673296056175 11421498 54 12108074327649581103 11578080 2 13558302680979005100 11582403 64 16340020030685167120 12166972 35 18271239435627533867 12173636 292 17545599414709207532 12236239 1 17631442394085511079 12293681 160 18118432629830816302 12422481 6 17897699154614869688 12516196 113 18267582416392454563 12730499 353 18265624358756783939 12788726 201 17326878587343710347 12930653 34 17904207271329357459 13004483 165 17906723709737378171 13134695 92 18338230445424374639 13140716 1 18336829817860655331 13540713 4 18113900516005186091 13590594 115 18267306422152489177 13690498 29 17408817518605115878 138480 1 18410575041919205752 13878862 14 18336250264434359245 13911987 19 18117016419772656990 13955234 65 18408610283570817827 14347332 77 17764027965688598846 14790565 3 18122065578814394104 14849402 71 18410866468456798553 14955137 171 18339654338520422811 15081414 286 18340489967478507510 15230672 131 17974854179998240948 15439362 3 18337947995216008285 15664445 248 18128837264987377014 15927050 60 18124883618668672990 16087824 20 17618504281916713965 167882 2 18337951298008435429 16988056 13 18192129552197189149 17913733 40 18122363512379362785 17980427 23 17774441564757384201 17980427 26 18270392931511374484 1813 80 18057895640570149711 18785283 64 18334296512936474539 19784866 34 18196657513147846825 20238998 120 18194959643634520244 20642791 178 18044941418685192004 20739085 24 18269843025368342762 21049683 271 18188223030142664222 21120745 212 17835821702809899214 21304253 13 18268430135604070616 21641784 216 17974308533776316166 22122407 14 18198085611865828289 2255824 54 18342458149269161279 23175994 123 18262523563809561343 23559900 14 18409161104695103963 24771293 8 18201424871154023322 24771750 20 18192726741766381622 283562 15 17903076629937187602 3091708 16 9215717786731963874 350125 39 18120942968810120283 474 4 18341043129533426521 5385378 56 18338524160942035777 57124632 79 18339075020483196113 5895379 119 16843909485382284241 6443956 14 18339641131405608652 7471813 234 18130779019749182257 77188 2 18266741277538967892 81228 2 17689162209871843882 84936 182 18200032974989797777 9841814 1 18114168705708716083 9971528 1 18271515412539800763 9981440 41 17906165505505924609 > 488.69 9.96 5.9 1.1 14.13 4.45 0.03 -1.79 0.19 -12.56 -0.25 0.85 0.63 -0.16 > 1042.826 > 270.1 > 2 5 10 $$$$