@MOLECULE DB07046 40 41 1 SMALL USER_CHARGES @ATOM 1 I1 -0.3053 -1.9577 -0.7411 I 1 noname -0.0442 2 C1 0.6791 -0.1623 -0.8135 C.2 1 noname -0.0402 3 C2 1.6136 0.1150 0.2115 C.2 1 noname -0.0060 4 C3 0.3757 0.7598 -1.8456 C.2 1 noname -0.0354 5 C4 2.1221 1.4352 0.2801 C.2 1 noname -0.0070 6 C5 0.8533 2.0900 -1.7735 C.2 1 noname -0.0418 7 Cl1 3.1893 1.7976 1.5409 Cl 1 noname -0.0793 8 C6 1.6357 2.4266 -0.6346 C.2 1 noname 0.0031 9 N1 1.7696 3.7537 -0.3570 N.3 1 noname 0.0066 10 C7 1.1141 4.4469 0.6323 C.2 1 noname 0.0752 11 C8 1.5076 5.8087 0.8150 C.2 1 noname 0.0744 12 C9 0.0557 3.9327 1.4727 C.2 1 noname -0.0027 13 F1 2.5089 6.3430 0.1704 F 1 noname -0.1475 14 C10 0.8000 6.6295 1.7344 C.2 1 noname 0.0823 15 C11 -0.3735 2.6193 1.5591 C.2 1 noname 0.0509 16 C12 -0.6375 4.7719 2.3656 C.2 1 noname -0.0031 17 F2 1.1318 7.8683 1.9846 F 1 noname -0.1486 18 C13 -0.2784 6.1267 2.4785 C.2 1 noname -0.0049 19 O1 -1.2119 2.1024 0.8212 O.2 1 noname -0.2821 20 N2 0.1644 1.8534 2.5181 N.3 1 noname 0.0184 21 O2 -0.2041 0.6129 2.6422 O.3 1 noname -0.3044 22 C14 -0.7596 0.4111 3.9333 C.3 1 noname 0.0970 23 C15 -1.1933 -1.0489 4.0794 C.3 1 noname 0.1025 24 O3 -1.7488 -1.2507 5.3706 O.3 1 noname -0.3881 25 C16 -2.2424 -1.3782 3.0156 C.3 1 noname 0.0715 26 O4 -2.6449 -2.7332 3.1512 O.3 1 noname -0.3935 27 H1 1.9277 -0.6542 0.9170 H 1 noname 0.0649 28 H2 -0.2270 0.4450 -2.6976 H 1 noname 0.0634 29 H3 0.6303 2.8172 -2.5543 H 1 noname 0.0640 30 H4 2.4138 4.2712 -0.9378 H 1 noname 0.1343 31 H5 -1.4523 4.3726 2.9695 H 1 noname 0.0632 32 H6 -0.8360 6.7870 3.1428 H 1 noname 0.0654 33 H7 0.8576 2.2164 3.1566 H 1 noname 0.1647 34 H8 0.0566 0.5925 4.6327 H 1 noname 0.0616 35 H9 -1.6537 1.0337 3.9658 H 1 noname 0.0616 36 H10 -0.3405 -1.7253 4.0203 H 1 noname 0.0649 37 H11 -1.8231 -2.1921 5.5434 H 1 noname 0.2106 38 H12 -3.1340 -0.7875 3.2265 H 1 noname 0.0591 39 H13 -1.7642 -1.3133 2.0383 H 1 noname 0.0591 40 H14 -2.7110 -2.9557 4.0828 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 25 26 1 28 3 27 1 29 4 28 1 30 6 29 1 31 9 30 1 32 16 31 1 33 18 32 1 34 20 33 1 35 22 34 1 36 22 35 1 37 23 36 1 38 24 37 1 39 25 38 1 40 25 39 1 41 26 40 1 @SUBSTRUCTURE 1 noname 1