53315982 -OEChem-04262412413D 62 65 0 1 0 0 0 0 0999 V2000 0.2683 -3.0243 2.4380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 -0.4047 2.5634 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 0.1071 0.7941 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 1.5008 2.4519 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 0.9534 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 1.4457 1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 2.0008 -0.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -0.1741 -1.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 0.8778 -2.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -0.2064 -0.7647 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2410 2.1640 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 1.1237 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 0.8646 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 3.0090 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -1.3259 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 2.3899 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 3.5251 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 1.1996 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.2022 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -1.6267 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -2.0506 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 1.3214 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 2.8834 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.2349 -2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -2.6521 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -3.0763 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 0.7461 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 2.3084 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 1.2397 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -3.3769 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -1.1421 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -2.2858 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 0.6256 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 0.9916 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -2.1001 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -3.2439 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -3.1509 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -0.4786 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 3.8351 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 3.4673 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 4.3138 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 3.6358 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 3.7086 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 1.6971 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -0.6588 -3.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.1875 -4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -1.0754 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 -1.8329 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 0.9490 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 3.7157 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -3.6415 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -0.0780 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 2.6996 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -4.1790 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -0.3262 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -2.3967 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 0.7803 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9643 1.9855 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8865 0.2265 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -2.0267 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -4.0675 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -3.8973 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 50 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 30 2 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 32 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 53315982 > 1.2 > 2 84 122 75 58 95 27 106 6 123 76 3 86 94 102 21 20 107 120 16 90 115 32 104 87 125 55 30 116 60 82 110 61 99 15 42 117 68 91 108 121 39 11 36 103 63 101 51 72 65 33 80 93 124 49 109 5 37 45 24 70 62 13 22 34 44 12 119 89 74 67 96 113 8 17 23 98 38 118 57 85 88 64 71 43 28 105 25 83 114 92 73 69 10 112 4 26 53 81 18 56 100 78 31 111 77 41 9 47 46 79 35 97 48 66 19 59 29 50 7 14 1 40 54 52 > 51 1 -0.18 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 -0.14 17 0.14 18 0.71 19 0.51 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 1.16 34 0.28 35 -0.15 36 -0.15 37 -0.15 4 -0.34 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.52 8 -0.7 9 -0.82 > 9.4 > 7 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 20 21 25 26 30 rings 6 16 22 23 27 28 29 rings 6 24 31 32 35 36 37 rings 6 7 8 10 11 12 13 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D898E00000002 > 103.5516 > 35.522 > 11578080 2 17913244019985001227 12107698 1 17915458294537565397 12156800 1 17968394415407483042 12422481 6 18060126640590274106 12597179 24 18413108376781225459 12633257 1 18260258672661024064 13617811 41 17895766097567630613 13726171 33 17901981790943874444 14020679 6 17482013136777721785 14295345 954 17986937734512015441 14725015 67 18049442539346383895 20600515 1 17968092062008775269 20691752 17 18263943046306343837 20764821 26 18264790868122654943 22223350 30 18115041731159193611 23559900 14 18264229004943692277 244849 19 18271823314366225347 3052486 1 17895209825544373643 3411729 13 17489305265586650180 3493558 16 15693226431418946313 35225 105 17680669818736134678 4093350 32 17346326947523213685 45266715 3 18335974291115225135 460360 51 17750812106641853115 4616759 239 17545893629557249534 56638632 33 16526099836929419025 > 714.81 10.16 4.65 2.89 3.13 1.41 -0.6 -2.73 4.57 0.64 1.1 -3.08 1.72 3.23 > 1541.754 > 393.4 > 2 5 10 $$$$