49838870 -OEChem-04182400453D 51 55 0 0 0 0 0 0 0999 V2000 3.2962 0.6654 -0.9581 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 4.8220 0.1557 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 4.4280 0.9240 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 4.3652 -1.2122 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4134 0.9567 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 -2.7443 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 1.5229 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.4950 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.3034 -0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -0.7325 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6782 2.8906 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0721 2.7128 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 3.0790 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 1.6856 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 0.5351 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -1.2528 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -0.7645 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -2.4356 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -2.4341 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -3.0294 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -3.0316 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -2.3071 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -2.8807 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -4.3255 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -4.1768 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -4.8992 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -2.1280 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 0.2469 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2337 2.5652 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 1.6013 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8728 -0.1438 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5514 2.1744 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 0.8200 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 4.0132 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 3.7829 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4798 1.7119 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8025 3.4767 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 4.0893 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 2.3232 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 2.2272 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -2.8703 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -3.9412 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -1.3174 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -4.9038 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -4.6413 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -5.9075 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -0.3356 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 1.9103 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 -1.1706 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3435 2.9091 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8974 0.5169 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 6 27 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 49838870 > 1 > 2 8 110 54 88 76 31 30 17 46 79 53 56 28 73 74 97 92 47 99 40 36 37 21 109 103 111 63 69 45 41 32 29 49 100 98 48 75 35 15 24 59 106 65 64 95 60 85 18 81 50 61 67 38 39 57 70 12 34 108 14 96 78 68 16 112 66 101 52 102 1 80 10 51 44 104 71 58 83 55 89 19 62 91 27 77 22 13 25 20 93 107 90 105 42 94 9 3 11 87 84 82 26 6 43 5 7 33 4 86 72 23 > 50 1 -0.08 10 -0.55 11 -0.1 12 -0.2 13 -0.2 14 0.63 15 0.44 16 0.23 17 0.3 18 0.31 19 -0.15 2 -0.34 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.12 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 1.16 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.49 8 -0.57 9 -0.57 > 8.6 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 5 1 8 15 16 17 rings 6 20 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings 6 9 16 17 18 19 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F87B1600000002 > 91.3546 > 45.763 > 10917259 128 18340755049477673248 10917259 69 18410577272083567780 10939801 23 18408041814215506457 10951579 204 18267042677386404700 10985338 8 18343293765670366378 11408170 253 18268441303015860784 12107183 9 18191574255833596466 12888983 3 17700964707926663280 12895837 130 18336829809170500314 13347071 3 18268713981830801952 13726171 33 18340494387352991665 13782708 43 11891318877803938846 14919807 6 18270417061708288308 15152005 290 18411982468331992679 15198563 99 17913756491605609735 15289351 153 18337944680466087370 15320467 1 18411699877028217041 15400415 2 18268707221283174929 15419008 91 17344906546399809640 15439362 3 18413112745476077246 155225 5 18412826897478184945 155225 6 18339364037776075217 15803439 3 16558750134995193494 16126227 98 18411983580628093953 16728433 281 18270418147882066644 16988056 13 17405429901757375055 16990350 14 18338234847834411618 16992727 255 18339365266521707448 19053607 189 18268697321525567273 19302320 297 17977665312563308939 19304671 126 17488189184091253053 19309040 13 17986669269433992885 21133410 127 18263082132685507237 21792964 463 17968669323632574876 22033318 11 17967243188347586672 23191077 185 18410564080963154914 23516275 100 18263642871248261885 23522609 53 17751084811775335180 23559900 14 17405144029446205255 23569914 152 10492963795161266334 23569943 247 8646473134771640693 3388396 114 17189244432019217221 3918712 181 18339075983173392973 437795 171 18044932368483147157 44249763 50 17631434813019529154 44802255 64 17631178661476490878 44880568 143 18053954124404797244 5219985 13 18343015567305199215 5265222 85 18413109455197903049 5776283 40 18342174509565961993 6058803 2 18264464283395741282 6201320 215 18341893047911307616 636775 72 18123467452599014080 6475588 51 18122620819628683700 7808743 9 18412822512564872387 7970288 3 9547767545547056771 > 650.07 23.47 7.53 1.01 33.79 1.38 0 35.69 0.11 -9.2 -1.3 1.09 -0.11 -2.59 > 1426.517 > 355.8 > 2 5 10 $$$$