@MOLECULE DB01558 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.2405 1.7018 0.0425 Br 1 noname -0.0508 2 C1 2.3894 1.5716 -0.0268 C.2 1 noname -0.0163 3 C2 1.7581 0.3125 0.1617 C.2 1 noname -0.0014 4 C3 1.6056 2.7290 -0.2680 C.2 1 noname -0.0193 5 C4 0.3317 0.1883 0.0127 C.2 1 noname 0.0028 6 C5 0.1835 2.6761 -0.3046 C.2 1 noname -0.0202 7 C6 -0.2970 -1.1024 -0.0914 C.2 1 noname 0.0302 8 C7 -0.4467 1.4030 -0.1468 C.2 1 noname 0.0066 9 N1 -1.4271 -1.3454 0.5106 N.2 1 noname -0.2428 10 C8 0.2328 -2.1910 -0.8731 C.2 1 noname 0.0260 11 N2 -1.8133 1.3937 -0.1773 N.3 1 noname -0.1294 12 C9 -2.2199 -0.5735 1.3791 C.3 1 noname 0.1137 13 N3 -0.3459 -3.4582 -0.8470 N.2 1 noname -0.2340 14 C10 1.4221 -2.0539 -1.6769 C.2 1 noname -0.0059 15 C11 -2.6687 0.7922 0.8056 C.2 1 noname 0.1406 16 C12 0.1378 -4.6001 -1.4584 C.2 1 noname 0.0026 17 C13 1.9932 -3.1947 -2.2951 C.2 1 noname -0.0354 18 O1 -3.7255 1.3447 1.1805 O.2 1 noname -0.2682 19 C14 1.3574 -4.4571 -2.1813 C.2 1 noname -0.0244 20 H1 2.3659 -0.5548 0.4196 H 1 noname 0.0642 21 H2 2.1084 3.6825 -0.4292 H 1 noname 0.0635 22 H3 -0.4047 3.5823 -0.4490 H 1 noname 0.0640 23 H4 -2.2166 1.8610 -0.9768 H 1 noname 0.1371 24 H5 -3.1150 -1.1793 1.5197 H 1 noname 0.0612 25 H6 -1.5595 -0.3729 2.2227 H 1 noname 0.0612 26 H7 1.8929 -1.0810 -1.8181 H 1 noname 0.0646 27 H8 -0.4024 -5.5433 -1.3765 H 1 noname 0.0839 28 H9 2.9216 -3.1010 -2.8584 H 1 noname 0.0623 29 H10 1.8114 -5.3276 -2.6548 H 1 noname 0.0638 @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 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 2 19 15 18 2 20 16 19 2 21 17 19 1 22 3 20 1 23 4 21 1 24 6 22 1 25 11 23 1 26 12 24 1 27 12 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1