@MOLECULE 220904-83-6 29 31 1 SMALL USER_CHARGES @ATOM 1 C1 -4.7434 0.6510 0.1120 C.2 1 noname -0.0213 2 C2 -3.6099 1.4843 0.1596 C.2 1 noname -0.0223 3 C3 -2.3417 0.8831 0.1056 C.2 1 noname 0.0022 4 C4 -2.1648 -0.4985 0.0242 C.2 1 noname -0.0045 5 C5 -3.3096 -1.3284 -0.0355 C.2 1 noname -0.0074 6 C6 -4.5950 -0.7476 0.0036 C.2 1 noname -0.0202 7 I1 -6.2646 -1.9323 -0.1279 I 1 noname -0.0442 8 C7 -0.7970 -0.7837 -0.0051 C.2 1 noname 0.0453 9 C8 -0.3022 -2.0501 0.0090 C.2 1 noname -0.0056 10 C9 0.9875 -2.6367 0.0197 C.2 1 noname -0.0405 11 C10 1.0720 -4.0595 -0.0437 C.2 1 noname -0.0103 12 C11 2.2986 -4.7495 -0.0027 C.2 1 noname 0.0143 13 C12 3.5032 -4.0317 0.0849 C.2 1 noname 0.0504 14 C13 3.4645 -2.6269 0.1311 C.2 1 noname 0.0143 15 C14 2.2268 -1.9569 0.1203 C.2 1 noname -0.0103 16 Br1 5.0341 -1.6245 0.2052 Br 1 noname -0.0479 17 O1 4.6824 -4.7029 0.1196 O.3 1 noname -0.2731 18 Br2 2.3083 -6.6120 -0.0565 Br 1 noname -0.0479 19 C15 -0.2163 0.4868 -0.0375 C.2 1 noname 0.0997 20 O2 0.9689 0.8383 -0.2034 O.2 1 noname -0.2755 21 N1 -1.1445 1.4511 0.0751 N.3 1 noname -0.1340 22 H1 -5.7398 1.0905 0.1592 H 1 noname 0.0634 23 H2 -3.7115 2.5668 0.2363 H 1 noname 0.0639 24 H3 -3.2018 -2.4104 -0.1112 H 1 noname 0.0640 25 H4 -1.1306 -2.7585 0.0125 H 1 noname 0.0637 26 H5 0.1573 -4.6465 -0.1272 H 1 noname 0.0641 27 H6 2.2281 -0.8694 0.1927 H 1 noname 0.0641 28 H7 4.9403 -4.8497 1.0326 H 1 noname 0.2182 29 H8 -0.9700 2.4445 0.1284 H 1 noname 0.1374 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 6 7 1 8 4 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 10 15 1 17 14 16 1 18 13 17 1 19 12 18 1 20 8 19 1 21 19 20 2 22 19 21 1 23 3 21 1 24 1 22 1 25 2 23 1 26 5 24 1 27 9 25 1 28 11 26 1 29 15 27 1 30 17 28 1 31 21 29 1 @SUBSTRUCTURE 1 noname 1