@MOLECULE 122453 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.8855 -4.0960 -0.0970 Br 1 noname -0.0494 2 C1 -0.0110 -2.4585 -0.0508 C.2 1 noname -0.0052 3 C2 -0.7448 -1.2514 -0.0377 C.2 1 noname -0.0519 4 C3 1.4093 -2.3966 -0.0280 C.2 1 noname 0.0217 5 N1 -0.0442 -0.0355 -0.0026 N.3 1 noname -0.1005 6 C4 2.1443 -1.1639 0.0079 C.2 1 noname 0.0124 7 C5 1.3370 0.0090 0.0192 C.2 1 noname 0.0034 8 C6 -0.4790 1.2582 0.0167 C.2 1 noname -0.0688 9 N2 1.7884 1.2703 0.0514 N.2 1 noname -0.2262 10 C7 -1.8427 1.7447 0.0058 C.2 1 noname -0.0043 11 C8 0.6956 2.0499 0.0505 C.2 1 noname 0.0232 12 C9 -2.1831 3.1341 0.0286 C.2 1 noname 0.0080 13 C10 -2.9589 0.8462 -0.0292 C.2 1 noname 0.0147 14 N3 -3.5136 3.5073 0.0159 N.2 1 noname -0.2137 15 C11 -4.3298 1.2103 -0.0427 C.2 1 noname 0.0649 16 C12 -4.5521 2.6024 -0.0181 C.2 1 noname 0.0818 17 O1 -5.3313 0.3056 -0.0761 O.3 1 noname -0.2581 18 O2 -5.8212 3.0628 -0.0281 O.3 1 noname -0.2341 19 C13 -5.7027 -0.0385 1.2506 C.3 1 noname 0.0425 20 C14 -6.2458 3.2511 -1.3700 C.3 1 noname 0.0441 21 H1 -1.8347 -1.2581 -0.0544 H 1 noname 0.0808 22 H2 1.9599 -3.3373 -0.0386 H 1 noname 0.0636 23 H3 3.2333 -1.1216 0.0253 H 1 noname 0.0659 24 H4 0.7523 3.1382 0.0732 H 1 noname 0.0860 25 H5 -1.4226 3.9146 0.0558 H 1 noname 0.0847 26 H6 -2.7434 -0.2222 -0.0474 H 1 noname 0.0659 27 H7 -5.7306 -1.1236 1.3502 H 1 noname 0.0535 28 H8 -4.9743 0.3720 1.9499 H 1 noname 0.0535 29 H9 -6.6884 0.3720 1.4700 H 1 noname 0.0535 30 H10 -6.3956 2.2807 -1.8433 H 1 noname 0.0535 31 H11 -7.1824 3.8086 -1.3799 H 1 noname 0.0535 32 H12 -5.4854 3.8086 -1.9169 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 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 18 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 19 27 1 30 19 28 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1