69837285 -OEChem-05052409063D 51 54 0 1 0 0 0 0 0999 V2000 -6.1033 3.2079 1.3698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 1.5990 2.0116 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 0.0667 0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 -2.4691 0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 3.0132 -0.6287 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3757 -0.1667 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -3.8878 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -2.3775 -0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 1.8407 0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1592 0.8648 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 1.7384 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 3.1660 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.2503 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 4.2229 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.9147 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -0.6422 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -2.1796 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -1.6423 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -2.9238 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -3.1690 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -1.4353 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -3.5623 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 0.5352 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -2.9837 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 1.4195 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 0.3464 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 2.1150 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 1.0417 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 1.9261 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.0766 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 0.1789 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.2574 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 1.5871 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 1.4904 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 3.5948 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 3.7963 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 1.0422 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.9545 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 4.1186 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 5.0739 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 4.4723 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 0.3512 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -4.1536 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 0.2079 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -4.3432 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 -3.1586 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -3.9334 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -2.2626 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -0.3256 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 0.8973 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 2.4614 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 43 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 69837285 > 1.2 > 1 25 53 14 58 28 34 18 54 61 47 33 71 36 17 51 56 23 2 22 31 66 64 11 62 60 27 37 41 8 63 39 42 16 48 68 35 43 44 15 50 24 20 52 67 45 32 70 46 69 38 3 29 65 49 19 9 6 21 10 55 40 12 7 57 30 59 4 26 5 13 > 33 1 -0.18 12 0.27 13 0.28 14 0.27 15 0.08 16 -0.15 17 0.08 19 0.31 2 -0.19 20 -0.15 21 0.41 22 0.47 23 0.1 24 0.28 25 0.19 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.36 4 -0.36 42 0.15 43 0.15 44 0.4 45 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.6 7 -0.62 8 -0.62 9 0.27 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 8 21 cation 3 7 8 22 cation 5 5 9 10 11 12 rings 6 15 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 6 7 8 18 19 21 22 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0429A1E500000001 > 106.3245 > 50.923 > 10050765 1 18408884057313399115 10483366 6 18268444451737650158 10816530 90 18335990758151882166 10937287 8 18411134779047335026 11273773 38 18340489971752460408 1200032 147 18334868181610600104 12107183 9 18335972109224086698 12390115 104 18337397144163860823 12422481 6 17240195547716513412 12788726 201 17417258619541959097 13540713 5 18337092554127662146 13583140 156 17822854148545635035 13944108 23 17981050708369871684 14114206 34 17060073556858858513 14251764 75 18411423899398414841 14790565 3 18411703153528432044 14840074 17 17967253121689369557 14848178 96 18411412912534221136 15081414 286 17908140984520490423 15082195 135 18267564944560024607 19302320 297 17905896881462494265 21033648 144 18259981544644618511 22122407 14 18049173176847874633 23559900 14 18131070403622282846 245318 6 18260843608531318245 283562 15 17903913701361082275 38570 142 18271819990113850821 397830 11 18189636964634106905 474 4 18198054782157826051 5104073 3 18114181917244799243 5252454 2 18335692879882567564 53794403 172 18411703149339161463 57724786 102 18336548205407957425 6034566 193 18410860975573454349 6058803 2 18264750203905929954 6371009 1 18197481936024605729 7808743 9 18338515351742084648 > 559.74 15.02 5.71 1.26 2.33 0.96 0.08 -18.9 -1.37 -3.6 -0.2 1.33 -0.42 -3.07 > 1206.015 > 310.3 > 2 5 10 $$$$