60193731 -OEChem-04232410403D 88 93 0 1 0 0 0 0 0999 V2000 -1.8061 1.2886 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 0.8179 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 4.8417 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 1.3545 -1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 2.3911 1.3027 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7242 -1.7637 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 2.0668 -0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4631 1.5101 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3024 1.1316 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 2.4768 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 2.6430 -2.4436 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8980 2.2699 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.8578 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 0.4768 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -1.5109 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.3221 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -0.8860 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -2.8314 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -0.0113 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -2.9580 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 3.4666 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 2.4254 -3.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 1.1985 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 3.5934 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.5501 -3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 -1.1703 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -3.9325 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 0.5831 3.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -4.1320 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 0.7725 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 -0.5780 2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -5.1130 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 0.3007 3.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -5.2091 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 0.1107 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 1.0398 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -0.2834 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 0.6457 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 -0.0159 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -0.4255 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -1.6842 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 0.4380 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 -2.0795 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2395 0.0429 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7531 -1.2158 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 3.0475 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 0.5361 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 1.2785 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.1040 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 2.3131 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.4902 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 3.1895 -2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 1.3541 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 3.0863 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.5568 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 0.7145 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -0.5902 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 3.1867 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 3.3762 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 1.9796 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 1.7755 -4.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 3.3816 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 0.3339 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 1.3531 3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 3.7231 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 3.5774 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 4.4861 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -2.4383 -3.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.6986 -3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -1.3918 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 -1.8475 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -3.8732 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 1.2716 3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -4.2150 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1046 -0.7988 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -5.9634 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8561 0.7664 4.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -6.1351 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 5.3349 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -0.1269 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 1.5548 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -0.8032 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 0.8620 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 -2.3698 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 1.4227 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4297 -3.0595 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8028 0.7152 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 -1.5234 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 60193731 > 1 > 1 48 46 17 10 20 3 6 41 35 47 9 19 11 45 34 7 31 43 25 28 37 44 32 36 4 21 5 23 29 40 2 26 30 42 27 15 8 50 13 22 39 12 18 14 16 38 33 24 49 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BC300000001 > 148.645 > 55.913 > 10290309 65 18337672997229730918 10305334 12 17560532732914926667 11135926 11 18059296470614757006 11387372 6 18202009849567515770 11607047 191 17416149204267484409 11621639 254 17605291755870196068 12082328 90 17167865245220566842 12156800 1 16447037396556728889 12608794 3 18340494451962246349 12633046 712 17844522421272075944 12655364 131 15123520189814892276 1361 87 18272923934907193412 13690498 29 18113901576234451608 13947947 140 17983004845596894782 14118638 360 14923943466602675304 14705955 166 16701198369011796824 15392192 29 17917161558867217880 18603816 31 18341902900514076802 19246450 95 17844831203882827361 19309040 13 17241877688494689690 21867018 265 18334584564700606454 25223398 141 18411416225056410686 3383291 50 18262498378553471511 484985 159 17489299824015976287 508706 21 18266436862825691246 > 893.53 21.36 5.38 3.51 70.46 4.35 0.02 7.01 0.3 -7.14 2.37 -6.35 -1.91 3.21 > 1947.818 > 486.9 > 2 5 10 $$$$