70776046 -OEChem-03282418273D 43 44 0 0 0 0 0 0 0999 V2000 6.6217 -0.9809 -1.7055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -2.1867 0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -2.3697 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3050 0.0158 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -0.6837 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 0.0969 0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 0.9743 -0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.6840 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 1.0987 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -1.4962 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -1.2522 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -1.2264 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -0.3202 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.5198 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 -1.0386 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -0.1790 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -0.3361 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 1.7865 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 0.0748 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 2.1973 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 1.3416 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 0.9751 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7570 2.3049 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 1.3745 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 0.7290 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 2.0788 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 1.1818 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -2.5588 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -1.2540 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 0.5665 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -0.0093 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -1.9265 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -1.4006 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 0.1807 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 -0.7809 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -1.3079 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 2.4699 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 1.8254 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 3.1801 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 1.6745 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 2.4476 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7222 2.3302 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7300 3.1155 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 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 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70776046 > 1.2 > 4 24 53 74 76 69 68 14 83 73 41 67 17 82 23 86 45 96 3 13 55 71 10 70 90 47 61 94 87 18 93 31 95 49 92 12 54 84 6 72 80 65 2 89 57 28 51 91 38 29 81 42 66 33 19 1 78 58 62 36 20 25 63 44 64 75 5 56 21 48 46 9 59 60 34 16 26 40 43 15 8 85 30 52 11 27 39 79 35 32 22 50 77 88 7 37 > 27 1 -0.18 10 0.36 11 0.57 12 0.57 13 0.06 14 0.12 16 0.3 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.06 3 -0.57 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 5 -0.66 6 -0.48 7 -0.73 8 0.3 9 0.3 > 8 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 17 18 19 20 21 rings 6 5 6 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0437F4EE00000004 > 62.0675 > 30.447 > 10 15 15213021553012427991 10378564 45 17989204854679624344 10613725 11 17632295674989774501 106641 1 8574423210922213710 10835480 77 18270394031339817792 11646440 116 17312822675518440772 11724838 91 10737293454626810988 11796584 16 15769772493782475246 12390115 104 18187365454619264275 12670543 26 18272933829921110230 12730499 353 18113336392765966426 12788726 201 17846217701083081697 12892183 10 10737547428907268118 13177829 20 12540701430792753245 13911852 28 10951233115386992804 13914758 101 12895081695727688003 13955234 65 17677599870074896579 14251732 16 11746938693744490613 14251752 14 16917069945253551837 14790565 3 18337387128922729057 14933364 13 18413390951723179661 15081414 286 18113331986150561525 15183329 4 17918272035293371021 15188451 53 11887679455102054094 15475509 8 18411706473675847836 15716309 27 12540691531484076777 16760501 71 11891344166202431454 17857418 61 9439401346198102869 1813 80 13901917734687373042 18222031 100 13182743675479997738 19377110 9 13551193294702427603 20281389 69 17749100093632565021 20567600 234 11386372564809792702 21033648 29 18116428331649308984 21315764 119 17346883333864709247 21637258 2 15626224611390075846 22079108 93 13551191104100249428 221357 26 18344145886965173004 22393880 68 18340759463891929278 23198884 109 18060419127768004333 23402539 116 11167949073862006171 23402655 69 18411691119125306499 23559900 14 17845927549787064624 25147074 1 18268711602281017058 293599 30 18260544541510500187 29717793 49 17704356572020979564 3014063 24 9295286140910924401 38570 142 18408608033108376147 4098825 35 18131354094395222151 4340502 62 15574709179570584632 474113 269 13398077413946909740 5104073 3 17895184520034942347 56616090 163 18114181947193505738 59682541 35 13623542272560221421 59682541 52 17988372503150442998 59755656 520 18334294275844498179 6328613 192 18342738512086927073 7495541 125 12757155671257234167 > 442.65 19.58 2.19 1.23 17.54 0.27 0.28 8.46 6.63 -0.13 -0.57 -0.24 -0.37 0.05 > 904.488 > 255 > 2 5 10 $$$$