37768 -OEChem-09042101113D 83 85 0 1 0 0 0 0 0999 V2000 -0.2481 -1.5435 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.2262 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.4791 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -3.6608 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 3.0045 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.6479 -2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.0746 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 -3.3663 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 2.2906 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 4.6550 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -1.5561 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -3.7443 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -1.3551 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -0.6804 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 2.2729 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -3.6565 -2.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 5.4195 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 2.8934 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0504 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2427 1.4238 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9786 -0.7591 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5548 0.1783 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 1.7359 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6412 0.4919 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.9586 -0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0964 1.6431 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9272 -3.3750 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4343 -3.1227 -1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4606 1.4101 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9594 -3.7821 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7099 2.3830 -0.9905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1001 -3.3866 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4360 3.8217 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0719 3.9387 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4357 -1.0908 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.1564 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 5.3284 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.8806 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.5901 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 1.5124 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.8138 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 2.2954 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -1.5892 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -0.0930 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 2.5018 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.2667 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.7186 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -3.2821 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 1.0334 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.2830 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -4.4451 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.0454 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.5445 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 3.1249 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 2.5414 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -4.8736 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 2.1137 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.3168 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.2160 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 4.1580 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.7447 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -3.9635 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -5.2328 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 6.0939 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.5441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -3.4350 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -3.1950 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -1.4860 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -2.8739 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.5141 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -2.4018 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 2.5131 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 4.3864 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 0.6593 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 0.9504 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 4.7238 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 6.3289 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -4.2477 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -1.3396 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 1.4714 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 1.1938 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 3.4922 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 3.2180 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 59 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 6 27 1 0 0 0 0 6 69 1 0 0 0 0 7 29 1 0 0 0 0 7 70 1 0 0 0 0 8 30 1 0 0 0 0 8 71 1 0 0 0 0 9 31 1 0 0 0 0 9 72 1 0 0 0 0 10 33 1 0 0 0 0 10 73 1 0 0 0 0 11 35 2 0 0 0 0 12 36 1 0 0 0 0 12 78 1 0 0 0 0 13 38 1 0 0 0 0 13 79 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 15 23 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 28 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 37 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 37768 > 1.2 > 1 19 17 27 25 16 24 20 14 28 10 11 18 8 23 26 4 21 6 22 2 7 3 13 12 9 5 15 > 55 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.68 14 -0.73 15 -0.99 16 -0.99 17 -0.99 18 -0.99 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.28 23 0.27 25 0.56 26 0.56 27 0.28 28 0.27 29 0.28 3 -0.68 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.57 36 0.28 37 0.27 38 0.34 4 -0.56 40 0.27 5 -0.56 50 0.37 54 0.36 55 0.36 59 0.4 6 -0.68 66 0.36 67 0.36 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 76 0.36 77 0.36 78 0.4 79 0.4 8 -0.68 82 0.36 83 0.36 9 -0.68 > 14.6 > 33 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 19 20 21 22 23 24 rings 6 4 25 27 28 30 32 rings 6 5 26 29 31 33 34 rings > 40 > 16 > 0 > 0 > 0 > 0 > 1 > 2 > 0000938800000001 > 86.011 > 167.635 > 11578080 2 17344902130139571610 11991303 11 18335140851888159190 12156800 1 17982695711178108235 12160290 23 18125753203226730050 12422481 6 17911558464001546890 12788726 201 18264193863452924978 13150687 139 18196372507507429470 13757389 114 18267603316520715652 14790565 3 18122906417641577388 15200665 1 18340765958119578714 15276724 80 18268713981724573102 15463212 79 18189049811463266265 15484559 13 17835240039341220982 15664445 248 16612237733417051374 15775530 1 17773294928811890072 16993438 75 18412546500611956079 18365409 1 18411133598485191501 20587220 46 14538547288745054837 23576562 1 18336281093872738044 3493558 16 18263367044037176028 376196 1 18051978017470800830 38695281 34 18121218675624439004 4058900 60 17903362511185840148 5171179 24 17771893098446038576 563151 97 17904763280215098220 79837 15 18265628592993391760 > 721.98 10.99 8.01 2.02 21.52 3.56 0.58 2.96 -2.83 -11.68 1.14 -1.51 -2.12 1.37 > 1478.064 > 408.6 > 2 5 10 $$$$