@MOLECULE DB03888 59 61 1 SMALL USER_CHARGES @ATOM 1 Br1 -6.4038 2.6630 -0.8723 Br 1 noname -0.0508 2 C1 -4.6297 2.1656 -0.6405 C.2 1 noname -0.0107 3 C2 -3.7899 2.9366 0.1547 C.2 1 noname -0.0257 4 C3 -4.1416 1.0222 -1.2623 C.2 1 noname -0.0257 5 C4 -2.4620 2.5643 0.3282 C.2 1 noname -0.0215 6 C5 -2.8136 0.6499 -1.0888 C.2 1 noname -0.0215 7 C6 -1.9739 1.4210 -0.2936 C.2 1 noname -0.0250 8 C7 -0.6459 1.0486 -0.1201 C.2 1 noname 0.0411 9 N1 0.4092 1.8610 0.1004 N.2 1 noname -0.3031 10 C8 -0.1233 -0.2388 -0.1370 C.2 1 noname 0.0022 11 N2 1.5263 1.1949 0.1868 N.3 1 noname -0.0277 12 C9 1.2586 -0.1153 0.0676 C.2 1 noname -0.0449 13 C10 -0.7837 -1.5038 -0.1469 C.2 1 noname -0.0155 14 C11 2.8054 1.7578 0.3746 C.3 1 noname -0.0363 15 C12 2.1028 -1.2477 0.2903 C.2 1 noname -0.0005 16 C13 0.0372 -2.6474 0.1100 C.2 1 noname -0.0171 17 C14 1.4521 -2.5217 0.3277 C.2 1 noname 0.0136 18 O1 2.1834 -3.6297 0.5728 O.3 1 noname -0.2734 19 C15 2.2246 -3.8697 1.9718 C.3 1 noname 0.0534 20 C16 3.0534 -5.1255 2.2496 C.3 1 noname -0.0291 21 C17 3.0978 -5.3841 3.7569 C.3 1 noname -0.0510 22 C18 3.9266 -6.6398 4.0347 C.3 1 noname -0.0520 23 C19 3.9711 -6.8984 5.5421 C.3 1 noname -0.0404 24 C20 4.7999 -8.1541 5.8199 C.3 1 noname -0.0018 25 N3 4.8423 -8.4012 7.2602 N.3 1 noname -0.3026 26 C21 5.6343 -9.6011 7.5257 C.3 1 noname 0.0158 27 C22 5.4525 -7.2558 7.9334 C.3 1 noname -0.0130 28 C23 5.6758 -9.8428 8.9345 C.2 1 noname -0.0860 29 C24 6.3451 -10.8890 9.4103 C.2 1 noname -0.0934 30 H1 -4.1727 3.8332 0.6422 H 1 noname 0.0634 31 H2 -4.8001 0.4176 -1.8858 H 1 noname 0.0634 32 H3 -1.8035 3.1689 0.9517 H 1 noname 0.0630 33 H4 -2.4309 -0.2467 -1.5764 H 1 noname 0.0630 34 H5 -1.8530 -1.5915 -0.3394 H 1 noname 0.0631 35 H6 3.0097 1.8477 1.4415 H 1 noname 0.0453 36 H7 3.5561 1.1158 -0.0863 H 1 noname 0.0453 37 H8 2.8392 2.7450 -0.0863 H 1 noname 0.0453 38 H9 3.1798 -1.1457 0.4237 H 1 noname 0.0670 39 H10 -0.4246 -3.6342 0.1405 H 1 noname 0.0650 40 H11 2.7518 -3.0161 2.3978 H 1 noname 0.0571 41 H12 1.1941 -4.0742 2.2622 H 1 noname 0.0571 42 H13 2.5166 -5.9621 1.8025 H 1 noname 0.0290 43 H14 4.0742 -4.9040 1.9381 H 1 noname 0.0290 44 H15 3.6347 -4.5474 4.2040 H 1 noname 0.0267 45 H16 2.0770 -5.6055 4.0684 H 1 noname 0.0267 46 H17 3.3898 -7.4764 3.5876 H 1 noname 0.0267 47 H18 4.9474 -6.4183 3.7232 H 1 noname 0.0267 48 H19 4.5079 -6.0617 5.9892 H 1 noname 0.0279 49 H20 2.9503 -7.1198 5.8535 H 1 noname 0.0279 50 H21 4.2690 -9.0012 5.3855 H 1 noname 0.0430 51 H22 5.8267 -7.9431 5.5211 H 1 noname 0.0430 52 H23 5.1004 -10.4429 7.0847 H 1 noname 0.0474 53 H24 6.6580 -9.3848 7.2203 H 1 noname 0.0474 54 H25 5.3816 -7.3887 9.0129 H 1 noname 0.0394 55 H26 6.5008 -7.1807 7.6446 H 1 noname 0.0394 56 H27 4.9298 -6.3439 7.6446 H 1 noname 0.0394 57 H28 5.1809 -9.2086 9.6700 H 1 noname 0.0583 58 H29 5.8241 -11.8264 9.6052 H 1 noname 0.0535 59 H30 7.4145 -10.8091 9.6052 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 28 29 2 32 3 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 27 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 @SUBSTRUCTURE 1 noname 1