@MOLECULE 76959177 43 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.0910 2.0663 -4.2011 Br 1 noname -0.0508 2 O1 -0.4367 -2.3374 0.1784 O.3 1 noname -0.3644 3 N1 -1.5984 -5.2633 2.0956 N.3 1 noname -0.3070 4 C1 -0.4914 -0.9411 0.4314 C.3 1 noname 0.1155 5 C2 0.1270 -0.2210 -0.6779 C.2 1 noname -0.0364 6 C3 -1.8844 -0.5250 0.5655 C.2 1 noname -0.0392 7 C4 0.2615 -0.6275 1.7259 C.3 1 noname -0.0272 8 C5 -1.0381 -3.0378 1.2573 C.3 1 noname 0.0611 9 C6 -0.9792 -4.5422 0.9848 C.3 1 noname 0.0212 10 C7 0.7557 0.9978 -0.4510 C.2 1 noname -0.0385 11 C8 0.0871 -0.7541 -1.9610 C.2 1 noname -0.0385 12 C9 -2.7697 -0.7100 -0.4900 C.2 1 noname -0.0469 13 C10 -2.3253 0.0561 1.7487 C.2 1 noname -0.0469 14 C11 1.3445 1.6834 -1.5071 C.2 1 noname -0.0314 15 C12 0.6758 -0.0685 -3.0171 C.2 1 noname -0.0314 16 C13 -4.0959 -0.3138 -0.3623 C.2 1 noname -0.0578 17 C14 -3.6515 0.4522 1.8764 C.2 1 noname -0.0578 18 C15 1.3045 1.1503 -2.7902 C.2 1 noname -0.0225 19 C16 -4.5368 0.2672 0.8209 C.2 1 noname -0.0609 20 C17 -1.5421 -6.7008 1.8352 C.3 1 noname -0.0135 21 C18 -2.9933 -4.8466 2.2299 C.3 1 noname -0.0135 22 H1 0.2195 0.4442 1.9201 H 1 noname 0.0267 23 H2 -0.2002 -1.1652 2.5541 H 1 noname 0.0267 24 H3 1.3015 -0.9382 1.6258 H 1 noname 0.0267 25 H4 -2.0781 -2.7271 1.3575 H 1 noname 0.0580 26 H5 -0.5018 -2.8144 2.1796 H 1 noname 0.0580 27 H6 -1.5155 -4.7656 0.0626 H 1 noname 0.0454 28 H7 0.0608 -4.8528 0.8846 H 1 noname 0.0454 29 H8 0.7851 1.3890 0.4906 H 1 noname 0.0627 30 H9 -0.3743 -1.6484 -2.1275 H 1 noname 0.0627 31 H10 -2.4461 -1.1364 -1.3583 H 1 noname 0.0626 32 H11 -1.6756 0.1918 2.5233 H 1 noname 0.0626 33 H12 1.8058 2.5777 -1.3405 H 1 noname 0.0634 34 H13 0.6464 -0.4597 -3.9587 H 1 noname 0.0634 35 H14 -4.7455 -0.4496 -1.1369 H 1 noname 0.0622 36 H15 -3.9751 0.8786 2.7447 H 1 noname 0.0622 37 H16 -5.5100 0.5579 0.9146 H 1 noname 0.0622 38 H17 -2.0038 -7.2385 2.6633 H 1 noname 0.0394 39 H18 -2.0785 -6.9243 0.9129 H 1 noname 0.0394 40 H19 -0.5021 -7.0115 1.7350 H 1 noname 0.0394 41 H20 -3.4550 -5.3843 3.0581 H 1 noname 0.0394 42 H21 -3.5297 -5.0701 1.3077 H 1 noname 0.0394 43 H22 -3.0353 -3.7749 2.4241 H 1 noname 0.0394 @BOND 1 1 18 1 2 4 2 1 3 2 8 1 4 3 9 1 5 3 20 1 6 3 21 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 10 2 11 5 11 1 12 6 12 2 13 6 13 1 14 7 22 1 15 7 23 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 14 1 23 10 29 1 24 11 15 2 25 11 30 1 26 12 16 1 27 12 31 1 28 13 17 2 29 13 32 1 30 14 18 2 31 14 33 1 32 15 18 1 33 15 34 1 34 16 19 2 35 16 35 1 36 17 19 1 37 17 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1