@MOLECULE 125394 63 66 1 SMALL USER_CHARGES @ATOM 1 Br1 4.2484 -1.5992 4.2636 Br 1 noname -0.0508 2 C1 3.7817 -1.4466 2.4742 C.2 1 noname 0.0092 3 C2 3.8769 -0.1832 1.8158 C.2 1 noname 0.0041 4 C3 3.3139 -2.6156 1.8227 C.2 1 noname -0.0088 5 C4 3.4776 -0.0913 0.4445 C.2 1 noname 0.0401 6 C5 2.9617 -2.5539 0.4590 C.2 1 noname 0.0246 7 C6 3.0725 -1.3112 -0.2228 C.2 1 noname 0.0363 8 C7 3.5259 1.2879 -0.1630 C.3 1 noname 0.1073 9 S1 2.5898 -1.5260 -1.9111 S 1 noname -0.1128 10 O1 4.6209 1.3022 -1.0849 O.3 1 noname -0.3834 11 C8 2.2325 1.8674 -0.6722 C.2 1 noname -0.0217 12 O2 3.5204 -0.5979 -2.8212 O.2 1 noname -0.1973 13 O3 2.7873 -3.0472 -2.3294 O.2 1 noname -0.1973 14 N1 0.9305 -1.0714 -2.1110 N.3 1 noname 0.0042 15 C9 1.3062 2.5335 0.1673 C.2 1 noname 0.0226 16 C10 1.8272 1.6286 -1.9981 C.2 1 noname 0.0083 17 C11 0.0849 -1.9438 -1.2977 C.3 1 noname 0.0047 18 C12 0.5553 -1.2026 -3.5179 C.3 1 noname 0.0047 19 N2 0.0782 2.8853 -0.3067 N.2 1 noname -0.2440 20 C13 0.5283 1.9145 -2.5162 C.2 1 noname 0.0147 21 C14 -0.3561 2.6407 -1.5874 C.2 1 noname 0.0637 22 C15 0.3351 1.3358 -3.8607 C.2 1 noname 0.0827 23 N3 -1.6539 3.1866 -1.5982 N.3 1 noname 0.0131 24 N4 -0.7823 1.4972 -4.6011 N.2 1 noname -0.2171 25 N5 1.2760 0.5538 -4.5025 N.2 1 noname -0.2385 26 C16 -2.7638 3.4284 -2.3637 C.2 1 noname -0.0101 27 C17 -0.9541 1.0046 -5.8588 C.2 1 noname 0.0964 28 C18 1.1539 0.0280 -5.7592 C.2 1 noname 0.0686 29 C19 -3.7665 4.1982 -1.7106 C.2 1 noname 0.0077 30 C20 -2.9785 2.9817 -3.6928 C.2 1 noname -0.0265 31 N6 0.0207 0.2714 -6.4521 N.2 1 noname -0.2273 32 N7 -2.0938 1.2750 -6.5127 N.3 1 noname -0.0771 33 C21 2.1957 -0.7752 -6.4195 C.3 1 noname 0.0696 34 N8 -4.9122 4.4658 -2.4150 N.2 1 noname -0.2277 35 C22 -4.1619 3.2584 -4.4117 C.2 1 noname 0.0028 36 C23 -5.1191 4.0246 -3.7035 C.2 1 noname 0.0326 37 O4 -6.2713 4.3197 -4.3460 O.3 1 noname -0.2487 38 C24 -7.3682 3.7826 -3.6216 C.3 1 noname 0.0440 39 H1 4.2466 0.6927 2.3489 H 1 noname 0.0638 40 H2 3.2256 -3.5559 2.3669 H 1 noname 0.0634 41 H3 2.6114 -3.4478 -0.0572 H 1 noname 0.0639 42 H4 3.7570 2.0230 0.6080 H 1 noname 0.0705 43 H5 5.4485 1.3130 -0.5986 H 1 noname 0.2114 44 H6 1.5438 2.7811 1.2018 H 1 noname 0.0843 45 H7 2.5685 1.1934 -2.6683 H 1 noname 0.0635 46 H8 0.2726 -1.7501 -0.2416 H 1 noname 0.0408 47 H9 -0.9633 -1.7463 -1.5226 H 1 noname 0.0408 48 H10 0.3148 -2.9852 -1.5226 H 1 noname 0.0408 49 H11 0.4858 -2.2587 -3.7785 H 1 noname 0.0408 50 H12 -0.4097 -0.7234 -3.6828 H 1 noname 0.0408 51 H13 1.3101 -0.7234 -4.1414 H 1 noname 0.0408 52 H14 -1.8811 3.5543 -0.6854 H 1 noname 0.1358 53 H15 -3.6594 4.5745 -0.6932 H 1 noname 0.0857 54 H16 -2.1989 2.3994 -4.1840 H 1 noname 0.0641 55 H17 -2.3209 2.2279 -6.7589 H 1 noname 0.1273 56 H18 -2.7248 0.5257 -6.7589 H 1 noname 0.1273 57 H19 2.8180 -1.2549 -5.6640 H 1 noname 0.0312 58 H20 1.7270 -1.5376 -7.0417 H 1 noname 0.0312 59 H21 2.8137 -0.1279 -7.0417 H 1 noname 0.0312 60 H22 -4.3234 2.9087 -5.4314 H 1 noname 0.0667 61 H23 -7.1780 3.8757 -2.5524 H 1 noname 0.0535 62 H24 -8.2757 4.3292 -3.8782 H 1 noname 0.0535 63 H25 -7.4929 2.7306 -3.8782 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 8 5 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 2 14 9 14 1 15 11 15 2 16 11 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 26 30 1 32 27 31 2 33 27 32 1 34 28 33 1 35 28 31 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 37 38 1 42 3 39 1 43 4 40 1 44 6 41 1 45 8 42 1 46 10 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 18 51 1 55 23 52 1 56 29 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 33 59 1 63 35 60 1 64 38 61 1 65 38 62 1 66 38 63 1 @SUBSTRUCTURE 1 noname 1