60188907 -OEChem-05042418063D 63 67 0 1 0 0 0 0 0999 V2000 -5.5016 2.2998 -1.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -2.5922 -1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 1.6002 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -1.9072 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 1.7467 0.5536 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.6518 -0.6064 -0.1582 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1893 -0.6285 -0.6181 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2833 0.7806 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5846 -1.2493 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -2.3478 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.5812 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 1.7042 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -3.7327 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -2.6962 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 1.2810 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -4.5197 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -3.0643 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.5943 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.8851 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -3.5632 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 2.8738 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 2.7718 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 1.6697 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 2.7567 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 1.6521 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 2.8479 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.4388 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 2.8303 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 0.4213 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 1.6170 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 0.3253 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 -1.2846 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -0.6481 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 0.6999 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -0.5397 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 -1.6451 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -2.4947 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -3.2990 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -4.4193 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 0.4772 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.6816 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -4.5564 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -5.5606 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -3.3417 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.9711 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.2464 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.9665 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -4.5558 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -4.4721 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -2.8232 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 2.7014 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 3.7903 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 3.0298 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 3.6543 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 3.6088 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 2.6000 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 3.8134 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.5130 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 3.7641 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 -0.5549 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 0.4994 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -0.3068 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -0.1678 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 14 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 55 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 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 60188907 > 0.8 > 1 6 4 8 5 3 7 2 > 31 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.06 14 0.57 15 0.28 18 -0.15 2 -0.57 21 0.37 22 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 46 0.15 5 -0.84 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 60 0.15 7 0.44 8 0.37 > 7 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 5 13 16 17 19 20 rings 5 4 6 7 9 10 rings 6 11 12 18 22 23 24 rings 6 25 26 27 28 29 30 rings 6 5 6 7 8 11 12 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039668EB00000001 > 113.2211 > 50.979 > 10675989 125 18338227155168702476 107951 10 17749103422400901539 10940486 97 18045786955769793892 11135609 187 18338506453087448637 11135926 11 18337671910491669944 11200772 71 17756167909696651460 11285246 1 17550067765972399791 11513181 2 17987798492976265878 11578080 2 16951666040210087167 12156800 1 11643204122523751543 12553582 1 17619627320841431314 12788726 201 17832976518482942674 13140716 1 18121512258757444707 13540713 5 17843398476435292801 138480 1 17906454329430608522 14028597 1 17774462515813485915 14117953 113 18192980544627597118 14251757 5 17832723626829877108 14659021 117 17693080182661568418 14725015 67 17978508972815844658 14790565 3 18411144657810148312 14866123 147 18268149945166076874 15420108 30 17987822786123804803 15439362 3 18191864514287101509 15927050 60 18413110546093462703 16628084 112 17977661236270651399 16719943 64 18410575132636044354 167882 2 18264762169541280917 17627616 140 18193281797701800374 17859628 97 18410575132013409242 19311894 1 18197780101613753198 19591789 44 18267025135811246707 20642791 35 18054523408284752815 20771845 165 17897158031574425509 21133410 171 16902938129305267734 21133410 221 15816439826997101074 21133665 82 18413114953436524302 21344244 246 18339349787359151271 21796203 349 16971720956006290850 22899556 105 18126823097304203919 23559900 14 18339073766273293042 25147074 1 17844239620036712977 3298306 158 18409444795368413703 3383291 50 18268988863526129451 338550 245 18335427902513076756 3411729 13 18338805494384759371 4073 2 18195808690846625520 5085150 59 18340192051867901162 5265222 85 18117850008542050852 9981440 41 18410577296998628203 > 610.4 10.93 5.87 1.2 10.83 5.97 0.12 -9.39 2.12 1.47 -0.55 -1.16 0.29 -0.08 > 1331.176 > 334.5 > 2 5 10 $$$$