19654104 -OEChem-04232413093D 56 58 0 1 0 0 0 0 0999 V2000 3.5971 -1.5155 2.3470 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -3.3440 -0.0703 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.5020 0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 0.5344 2.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.3028 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -2.1899 1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -0.0824 -2.1461 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2677 1.3428 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7410 1.2683 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -0.4243 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 0.9712 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -1.2066 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 2.7333 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -1.3057 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.9819 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -0.8567 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -1.1094 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -2.4223 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -0.1629 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 0.4136 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 -3.0968 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 0.5714 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.0114 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 1.4875 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 0.9273 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 1.6654 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 2.7961 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 3.7765 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 0.0082 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 0.6253 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 1.4605 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 2.0652 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -1.4310 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 0.2816 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 1.7264 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 1.0224 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -0.9570 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -1.4007 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -2.1391 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 3.5001 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 2.7767 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 2.9887 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -3.1361 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -2.6223 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 -3.0333 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -4.1582 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 0.4451 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.5555 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 2.0630 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 1.0663 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 2.3791 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 3.1074 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 2.7876 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 3.4655 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 3.8108 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 4.7820 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 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 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 19654104 > 1 > 1 82 26 14 87 67 51 31 96 81 84 36 61 41 35 56 20 38 4 95 55 46 102 85 58 94 7 21 22 49 19 43 12 27 8 18 64 10 33 71 44 98 37 32 54 101 63 39 86 62 11 42 15 80 48 16 99 97 34 68 90 73 24 59 89 5 23 76 88 91 69 50 29 2 53 17 72 30 93 77 78 66 83 40 3 65 60 45 92 25 79 70 9 74 47 75 6 28 52 13 57 100 > 28 1 -0.38 10 0.3 11 0.3 14 0.5 15 0.1 16 -0.09 17 -0.05 18 -0.14 19 0.05 2 -0.08 20 0.81 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.43 4 -0.57 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.49 > 8.2 > 6 1 1 acceptor 1 4 acceptor 1 6 donor 5 2 15 16 17 18 rings 6 19 22 23 24 25 26 rings 6 5 7 8 9 10 11 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 012BE5D800000001 > 88.0197 > 30.446 > 10498660 4 18412832407952477892 11640471 11 17894914065986270006 11720765 8 18056487149775672110 12035759 4 18336839584468326716 12422481 6 16951107513845743956 12788726 201 18201720604789680233 12969540 114 18411141329304880805 13140716 1 18338780274268700235 13583140 156 16589692462823314971 14251757 17 18200882884286945049 14790565 3 18270408174772813865 16752209 62 18198626523233731361 17980427 23 18191556771469600938 18222031 100 11242267225104463435 19319366 153 18113889447542207411 19765921 60 17821723957343328267 19784866 34 18408602565382691761 20600515 1 18130493180605645121 20715895 44 17754718447943299949 21756936 100 17241626068300169598 21864079 5 18187363242072673407 22393880 68 18338516443138421188 23557571 272 18198908187336799814 23558518 356 17688030813029264081 23559900 14 18131074814394979254 469060 322 17315658432318186385 633830 44 18130230354835739069 960060 61 16343707625101608764 > 562.23 9.71 3.78 1.96 1.03 0.22 0.32 4.44 2.89 1.09 -0.35 -2 -0.29 -0.84 > 1170.256 > 323 > 2 5 10 $$$$