59783957 -OEChem-04242407443D 48 51 0 0 0 0 0 0 0999 V2000 2.4486 -0.2198 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -0.0390 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -2.6087 0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.5709 0.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 3.5819 1.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -1.5294 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -2.7432 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.0451 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -0.6891 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -1.1955 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 -2.2394 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -3.0745 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 1.0998 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -2.0462 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 1.5958 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -3.2115 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 0.8576 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 1.3685 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 2.2841 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 1.1636 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 1.4563 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 1.8298 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 2.7453 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 2.6671 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.0683 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 2.3610 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 2.5182 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -3.3851 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 0.2428 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -4.0065 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.1203 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 1.7559 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -1.8261 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -3.9165 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 0.8309 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 2.4655 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 0.7260 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 1.2212 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 1.6523 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 3.2809 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 2.3016 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1301 2.8208 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 2.8770 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -3.5952 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -2.8314 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -4.3353 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 3.8040 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 4.0164 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 59783957 > 0.8 > 1 84 80 110 149 138 88 58 109 89 4 108 118 144 85 74 117 82 68 125 93 21 114 142 126 116 29 55 131 77 137 120 31 73 38 105 141 91 140 87 40 35 111 69 146 94 30 128 121 112 83 78 11 132 96 18 34 48 106 44 79 53 134 136 101 147 86 148 27 26 28 124 20 107 70 45 130 6 37 57 7 76 95 129 50 103 104 139 81 46 90 39 15 67 122 36 75 43 5 133 52 51 62 23 92 3 71 13 150 22 16 12 145 66 19 60 33 115 63 32 59 14 54 97 10 65 135 102 17 99 98 41 47 119 100 8 2 24 123 25 72 61 113 143 127 49 9 64 56 42 > 42 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.42 14 -0.15 15 -0.14 16 0.16 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 47 0.4 48 0.4 5 -0.9 7 0.31 8 0.08 9 -0.15 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 15 18 19 22 23 27 rings 6 17 20 21 24 25 26 rings 6 4 6 7 10 14 16 rings 6 6 7 8 9 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03903B1500000001 > 121.1031 > 50.783 > 10050765 1 18410292510265314303 10937287 8 18411139104506670043 1100329 8 18266459802167112202 11135609 187 18336535037930141853 11135609 201 18343585166125645977 11578080 2 18410023130021426298 12107183 9 18188754082128384698 12390115 104 18337398230890800564 12422481 6 17677035885724933124 12788726 201 17685795900330491998 12925494 130 18411412925587895928 12930653 34 18336547230382114814 13140716 1 18262236621123386859 13540713 5 18340188731436714279 13590594 115 17833552297756494690 14251764 75 18340211799874866097 14466204 15 18338229496579590880 14713325 29 18190746538135620667 14739800 52 18059276717637871096 14848178 96 18410851036422883164 14849402 71 18121784928244219747 14955137 171 17831590777255278779 15513586 35 17172387711954389357 19309040 13 18131070415725982989 19438510 23 18272933812630796273 21033648 144 18335973186749110463 21033648 29 17386563532376148701 21133410 62 18129118761808553681 21279426 13 18343028800705216324 21401589 2 18413114965704202025 22122407 14 17909562657962414137 23559900 14 18271239414227154162 23569914 152 16984085024633118156 283562 15 18263923422701150843 2838139 119 17917421047331898876 38570 142 18270696276324425308 469060 322 18118983613625062227 474 4 18124029032304587983 5104073 3 18187080633166756555 57724786 102 18338798888419440645 6058803 2 18126827328173732199 6371009 1 18119237613421959516 7288768 16 18259989279653917307 7808743 9 18409165549511579449 9981440 41 18336261353048134258 > 548.66 14.57 5.35 1.21 8.49 2.27 -0.05 -19.57 -1.4 -1.57 -1.09 -0.27 -0.68 -0.94 > 1211.838 > 293.8 > 2 5 10 $$$$