@MOLECULE 171745-13-4 42 44 1 SMALL USER_CHARGES @ATOM 1 C1 -1.1563 -3.8429 -2.5343 C.3 1 noname -0.0410 2 C2 -0.2747 -2.7563 -3.1736 C.3 1 noname 0.0507 3 O1 -0.6232 -1.4660 -2.6280 O.3 1 noname -0.2633 4 C3 0.2064 -0.4715 -3.0755 C.2 1 noname 0.0457 5 C4 1.4185 -0.2151 -2.3958 C.2 1 noname 0.0604 6 C5 2.3061 0.7538 -2.8982 C.2 1 noname 0.0381 7 C6 1.9614 1.5070 -4.0319 C.2 1 noname 0.0464 8 C7 0.7132 1.3149 -4.6919 C.2 1 noname -0.0126 9 C8 -0.1486 0.3006 -4.2061 C.2 1 noname 0.0267 10 C9 0.4170 2.1842 -5.7814 C.2 1 noname 0.0375 11 N1 1.3615 3.0880 -6.1524 N.2 1 noname -0.2422 12 C10 2.5536 3.2232 -5.5336 C.2 1 noname 0.0408 13 N2 2.8395 2.4393 -4.4732 N.2 1 noname -0.2518 14 N3 -0.8027 2.1723 -6.4066 N.3 1 noname 0.0047 15 C11 -1.4107 3.1733 -7.1303 C.2 1 noname -0.0232 16 C12 -0.7609 4.1545 -7.9241 C.2 1 noname -0.0324 17 C13 -1.4901 5.1895 -8.5451 C.2 1 noname -0.0249 18 C14 -2.8857 5.2541 -8.3970 C.2 1 noname -0.0571 19 C15 -3.5487 4.2636 -7.6529 C.2 1 noname -0.0547 20 C16 -2.8198 3.2271 -7.0404 C.2 1 noname -0.0552 21 Br1 -0.6211 6.4809 -9.5657 Br 1 noname -0.0507 22 O2 1.7571 -0.9139 -1.2648 O.3 1 noname -0.2608 23 C17 1.3803 -0.2140 -0.0602 C.3 1 noname 0.0507 24 C18 1.8920 -0.9778 1.1745 C.3 1 noname -0.0410 25 H1 -1.0955 -3.7680 -1.4485 H 1 noname 0.0254 26 H2 -2.1902 -3.7047 -2.8506 H 1 noname 0.0254 27 H3 -0.8079 -4.8261 -2.8506 H 1 noname 0.0254 28 H4 0.7549 -2.9373 -2.8647 H 1 noname 0.0569 29 H5 -0.5247 -2.7043 -4.2332 H 1 noname 0.0569 30 H6 3.2647 0.9216 -2.4072 H 1 noname 0.0674 31 H7 -1.0972 0.1118 -4.7088 H 1 noname 0.0659 32 H8 3.2776 3.9577 -5.8865 H 1 noname 0.1062 33 H9 -1.3230 1.3107 -6.3229 H 1 noname 0.1357 34 H10 0.3198 4.1122 -8.0594 H 1 noname 0.0651 35 H11 -3.4497 6.0663 -8.8557 H 1 noname 0.0634 36 H12 -4.6333 4.2994 -7.5505 H 1 noname 0.0623 37 H13 -3.3546 2.4544 -6.4881 H 1 noname 0.0639 38 H14 1.9043 0.7409 -0.1016 H 1 noname 0.0569 39 H15 0.2908 -0.2372 -0.0380 H 1 noname 0.0569 40 H16 1.8176 -2.0503 0.9949 H 1 noname 0.0254 41 H17 2.9326 -0.7120 1.3607 H 1 noname 0.0254 42 H18 1.2883 -0.7120 2.0422 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 4 9 1 10 8 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 7 13 1 15 10 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 15 20 1 23 17 21 1 24 5 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 1 26 1 29 1 27 1 30 2 28 1 31 2 29 1 32 6 30 1 33 9 31 1 34 12 32 1 35 14 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1