46891218 -OEChem-04182420213D 44 46 0 0 0 0 0 0 0999 V2000 3.7378 0.3757 -2.8073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 3.4116 0.9647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.8828 0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -2.1617 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -1.7761 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -1.7121 -0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 0.8463 -0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -0.3555 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -0.2166 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -0.7404 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.4712 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -1.9755 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -1.9026 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 0.8707 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -1.8050 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -0.4912 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 0.4864 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 1.2427 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 0.5475 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.3227 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 0.4913 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 1.2137 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 1.7546 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 0.8843 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.9231 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -1.1660 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -0.0189 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 0.6568 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 0.1031 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -0.9160 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.3383 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -2.3348 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.8526 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -2.1917 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -1.4602 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -2.5798 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -2.1639 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 0.1982 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1018 1.5462 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.1207 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 0.2021 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5581 1.4944 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 2.5659 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.0015 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 M END > 46891218 > 1 > 2 64 69 105 41 79 103 59 68 111 33 18 77 16 101 58 72 43 61 42 93 47 113 44 52 107 19 11 30 92 76 71 109 25 112 62 65 96 87 54 106 104 88 51 53 78 35 20 95 9 81 55 60 97 14 1 73 83 90 22 27 23 102 85 98 49 108 86 89 100 12 37 80 46 21 67 13 48 94 5 82 40 8 50 24 63 75 110 29 99 6 57 26 70 34 56 38 84 10 31 74 3 28 66 17 45 7 15 36 114 39 32 4 91 > 31 1 -0.18 11 0.3 12 0.3 13 0.69 14 0.08 15 0.44 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 0.16 22 0.16 23 -0.15 24 -0.15 25 0.18 3 -0.36 35 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.73 7 -0.62 8 0.28 > 7.2 > 7 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 16 19 20 23 24 25 rings 6 5 8 9 10 11 12 rings 6 7 14 17 18 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB80D200000002 > 63.3572 > 35.522 > 10 15 16877950450955366701 10074138 170 16950850326998932587 10319926 262 14924216076202435879 10533779 1 18196923582188474848 10928967 22 10735884932739706980 117089 54 8213048987775401472 11961588 58 18272083920254808075 12422481 6 16298384652087900839 12633257 1 16081088220935637642 12760667 363 9295291642652890295 12821665 9 18201150070688242415 13533116 47 18336550395899404590 13782708 43 8718823163930116019 13955234 65 18116994386205436666 14211702 104 8862069772270334249 14216079 64 9223232944945777441 14251757 52 18130790002423903913 14347424 109 12396301460647329374 14461889 52 17749400277819380515 14528608 73 17917992758970676631 14681490 219 17988923353754470697 15183329 4 15841555163059254153 15238133 3 17896043308010814740 15475509 35 12468627344914267556 15475509 8 12823302290948229915 1979834 28 17603589595151998470 20567600 234 17385452020461729199 20715895 44 18341894134570097784 21033648 29 18115026424527888714 21298829 104 18273215321983569744 21521721 280 18341619192375781515 2215653 11 12103556477304527197 2303208 19 13686285890824847575 23522609 53 17131568150184368611 23559900 14 17823149938300351922 270888 7 18269271425962749360 2748736 6 18410008844934027353 2838139 119 18411979122578719229 3004659 81 15625946374702857254 312425 54 13407082521689707385 3472631 163 18130505327290064004 34797466 226 17560807615074224317 3680242 22 17603301548954108090 4072396 5 14635156690117108443 4340502 62 17603587400534551427 439807 62 12967140388718152852 465052 167 8142086476946810168 474113 269 12685086025894417409 5104073 3 15936981858595562512 513202 73 9007066764297110419 5372103 7 15553017018821398826 54039377 194 8357995385546424928 543368 44 18343862221855516381 59682541 52 16701752587919092940 6036956 94 17113812449855691140 6898599 12 17988075733194220319 7970288 3 8358269141875963016 960060 61 13686300171290458534 > 491.55 19.23 2.61 1.8 19.19 0.61 0.7 16.24 0.08 -3.91 -0.87 -1.18 -0.07 0.53 > 1022.613 > 279.5 > 2 5 10 $$$$