@MOLECULE 122449 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 -8.3042 3.0828 -4.7314 Br 1 noname -0.0494 2 C1 -9.6391 2.4391 -3.6124 C.2 1 noname -0.0052 3 C2 -9.3109 1.7487 -2.4244 C.2 1 noname -0.0519 4 C3 -11.0102 2.6323 -3.9356 C.2 1 noname 0.0217 5 N1 -10.3509 1.2788 -1.6071 N.3 1 noname -0.0997 6 C4 -12.0881 2.1598 -3.1134 C.2 1 noname 0.0124 7 C5 -11.6795 1.4741 -1.9343 C.2 1 noname 0.0037 8 C6 -10.3339 0.5939 -0.4265 C.2 1 noname -0.0688 9 N2 -12.4961 0.9435 -1.0139 N.2 1 noname -0.2262 10 C7 -9.1850 0.1482 0.3336 C.2 1 noname 0.0023 11 C8 -11.6950 0.4005 -0.0836 C.2 1 noname 0.0235 12 C9 -9.2873 -0.5675 1.5681 C.2 1 noname 0.0060 13 C10 -7.8467 0.4016 -0.1128 C.2 1 noname -0.0008 14 N3 -8.1351 -0.9540 2.2260 N.2 1 noname -0.2186 15 C11 -6.6533 0.0131 0.5484 C.2 1 noname 0.0450 16 C12 -6.8688 -0.6854 1.7540 C.2 1 noname 0.0523 17 N4 -5.4315 0.2855 0.0703 N.3 1 noname 0.0937 18 Cl1 -5.5356 -1.2082 2.6458 Cl 1 noname -0.0357 19 S1 -4.9152 1.7693 0.6652 S 1 noname -0.0973 20 O1 -4.6879 1.6608 2.2352 O.2 1 noname -0.1952 21 O2 -6.0187 2.8739 0.3646 O.2 1 noname -0.1952 22 C13 -3.4302 2.2136 -0.1030 C.2 1 noname 0.0164 23 C14 -2.3482 1.3413 -0.0811 C.2 1 noname 0.0312 24 C15 -3.3190 3.4429 -0.7423 C.2 1 noname 0.0312 25 C16 -1.1551 1.6983 -0.6984 C.2 1 noname 0.0165 26 C17 -2.1259 3.7999 -1.3596 C.2 1 noname 0.0165 27 C18 -1.0439 2.9276 -1.3376 C.2 1 noname 0.0511 28 F1 0.0728 3.2617 -1.9154 F 1 noname -0.1621 29 H1 -8.2713 1.5810 -2.1429 H 1 noname 0.0808 30 H2 -11.2458 3.1670 -4.8557 H 1 noname 0.0636 31 H3 -13.1379 2.3103 -3.3654 H 1 noname 0.0659 32 H4 -12.0829 -0.1094 0.7982 H 1 noname 0.0860 33 H5 -10.2506 -0.8204 2.0109 H 1 noname 0.0846 34 H6 -7.7241 0.9447 -1.0499 H 1 noname 0.0648 35 H7 -5.0278 -0.4076 -0.5436 H 1 noname 0.1507 36 H8 -2.4354 0.3774 0.4201 H 1 noname 0.0640 37 H9 -4.1675 4.1270 -0.7595 H 1 noname 0.0640 38 H10 -0.3066 1.0143 -0.6812 H 1 noname 0.0653 39 H11 -2.0387 4.7639 -1.8608 H 1 noname 0.0653 @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 1 8 6 7 1 9 7 9 2 10 8 10 1 11 8 11 2 12 9 11 1 13 10 12 2 14 10 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 15 17 1 19 15 16 1 20 16 18 1 21 17 19 1 22 19 20 2 23 19 21 2 24 19 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 17 35 1 39 23 36 1 40 24 37 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1