@MOLECULE DB01720 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 1.4538 -2.9528 4.0213 Br 1 noname -0.0479 2 C1 0.9555 -2.8155 2.2288 C.2 1 noname 0.0115 3 C2 1.8979 -3.0742 1.1831 C.2 1 noname 0.0287 4 C3 -0.3279 -2.2920 1.9215 C.2 1 noname -0.0246 5 O1 3.2043 -3.2602 1.5207 O.3 1 noname -0.1990 6 C4 1.5662 -2.8911 -0.1929 C.2 1 noname -0.0164 7 C5 -0.6375 -2.0299 0.5569 C.2 1 noname -0.0605 8 C6 3.9341 -2.0873 1.7150 C.2 1 noname 0.0081 9 C7 0.2868 -2.3446 -0.4844 C.2 1 noname -0.0480 10 C8 5.3002 -2.3920 1.9837 C.2 1 noname -0.0192 11 C9 3.4426 -0.7246 1.6246 C.2 1 noname -0.0192 12 C10 6.2097 -1.3286 2.1851 C.2 1 noname -0.0343 13 C11 4.3492 0.3418 1.8167 C.2 1 noname -0.0343 14 C12 5.7031 0.0132 2.1261 C.2 1 noname -0.0489 15 C13 6.4576 1.1320 2.3995 C.2 1 noname -0.0019 16 C14 7.4840 1.3122 3.2462 C.2 1 noname 0.0248 17 N1 7.8403 0.2587 4.0166 N.3 1 noname 0.0413 18 C15 7.9959 2.5504 3.1553 C.2 1 noname 0.0988 19 C16 8.8288 -0.0084 4.8937 C.2 1 noname 0.0368 20 O2 8.9596 3.0056 3.7537 O.2 1 noname -0.2534 21 O3 7.3729 3.3914 2.3026 O.3 1 noname -0.2145 22 O4 9.6401 0.9270 5.1319 O.2 1 noname -0.2920 23 C17 8.9886 -1.3007 5.5310 C.2 1 noname -0.0113 24 C18 10.0729 -1.4438 6.4750 C.2 1 noname -0.0171 25 C19 8.1358 -2.4457 5.2778 C.2 1 noname -0.0171 26 C20 10.3085 -2.6678 7.1596 C.2 1 noname -0.0463 27 C21 8.3607 -3.7007 5.9647 C.2 1 noname -0.0463 28 C22 9.4480 -3.7751 6.8957 C.2 1 noname -0.0436 29 H1 -1.0544 -2.0970 2.7103 H 1 noname 0.0635 30 H2 2.2616 -3.1577 -0.9888 H 1 noname 0.0650 31 H3 -1.5982 -1.5808 0.3052 H 1 noname 0.0623 32 H4 0.0100 -2.1639 -1.5230 H 1 noname 0.0623 33 H5 5.6450 -3.4248 2.0345 H 1 noname 0.0650 34 H6 2.3966 -0.5029 1.4131 H 1 noname 0.0650 35 H7 7.2623 -1.5355 2.3787 H 1 noname 0.0629 36 H8 4.0174 1.3764 1.7298 H 1 noname 0.0629 37 H9 6.1960 2.0350 1.8479 H 1 noname 0.0647 38 H10 7.2110 -0.5242 3.9105 H 1 noname 0.1376 39 H11 6.8849 4.0501 2.8021 H 1 noname 0.2217 40 H12 10.7343 -0.6013 6.6772 H 1 noname 0.0630 41 H13 7.3169 -2.3621 4.5633 H 1 noname 0.0630 42 H14 11.1300 -2.7554 7.8706 H 1 noname 0.0622 43 H15 7.7266 -4.5690 5.7854 H 1 noname 0.0622 44 H16 9.6277 -4.7114 7.4241 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 15 37 1 40 17 38 1 41 21 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 27 43 1 46 28 44 1 @SUBSTRUCTURE 1 noname 1