@MOLECULE DB07179 42 45 1 SMALL USER_CHARGES @ATOM 1 Br1 0.9505 -1.9261 2.8367 Br 1 noname -0.0452 2 C1 0.8797 -1.2985 1.0903 C.2 1 noname 0.0739 3 C2 -0.0285 -0.4199 0.5164 C.2 1 noname 0.0478 4 C3 1.7279 -1.5904 0.0175 C.2 1 noname 0.0562 5 N1 -1.1119 0.2524 1.0143 N.2 1 noname -0.2507 6 N2 0.2887 -0.2401 -0.7836 N.3 1 noname -0.0688 7 N3 1.3363 -0.9365 -1.0964 N.2 1 noname -0.2967 8 C4 -1.8492 1.1514 0.2776 C.2 1 noname 0.0527 9 C5 -0.4706 0.5551 -1.5899 C.2 1 noname -0.0148 10 C6 -2.9014 1.9213 0.8678 C.2 1 noname -0.0364 11 C7 -1.5156 1.3360 -1.0786 C.2 1 noname -0.0150 12 N4 -0.3175 0.5546 -2.9056 N.3 1 noname -0.1138 13 C8 -2.7613 2.2958 2.2491 C.2 1 noname -0.0293 14 C9 -4.0709 2.3728 0.1394 C.2 1 noname -0.0336 15 C10 -0.9638 -0.4188 -3.7105 C.3 1 noname 0.0279 16 C11 -3.7425 3.0992 2.9046 C.2 1 noname -0.0590 17 C12 -1.5912 1.8449 2.9968 C.3 1 noname 0.0041 18 C13 -5.0659 3.1815 0.7556 C.2 1 noname -0.0625 19 C14 -0.6575 -0.2895 -5.1318 C.2 1 noname 0.0055 20 C15 -4.8758 3.5269 2.1347 C.2 1 noname -0.0510 21 C16 -1.3140 -1.1988 -5.9876 C.2 1 noname 0.0599 22 C17 0.2627 0.6625 -5.6931 C.2 1 noname -0.0085 23 N5 -1.0240 -1.1239 -7.3322 N.2 1 noname -0.1862 24 C18 0.5509 0.7276 -7.0769 C.2 1 noname -0.0052 25 O1 -1.6217 -1.9577 -8.1307 O.3 1 noname -0.2407 26 C19 -0.1378 -0.2185 -7.8875 C.2 1 noname 0.0521 27 H1 2.5942 -2.2513 0.0461 H 1 noname 0.0869 28 H2 -2.0442 2.0534 -1.7064 H 1 noname 0.0676 29 H3 0.2765 1.2778 -3.2853 H 1 noname 0.1298 30 H4 -4.2066 2.0950 -0.9059 H 1 noname 0.0629 31 H5 -0.5534 -1.3769 -3.3917 H 1 noname 0.0483 32 H6 -2.0303 -0.2203 -3.6047 H 1 noname 0.0483 33 H7 -3.6307 3.3755 3.9530 H 1 noname 0.0625 34 H8 -1.7910 1.9219 4.0655 H 1 noname 0.0280 35 H9 -1.3744 0.8076 2.7415 H 1 noname 0.0280 36 H10 -0.7344 2.4685 2.7415 H 1 noname 0.0280 37 H11 -5.9366 3.5220 0.1951 H 1 noname 0.0622 38 H12 -5.6299 4.1450 2.6218 H 1 noname 0.0622 39 H13 -2.0253 -1.9385 -5.6201 H 1 noname 0.0859 40 H14 0.7674 1.3710 -5.0362 H 1 noname 0.0627 41 H15 1.2523 1.4534 -7.4884 H 1 noname 0.0639 42 H16 0.0182 -0.2506 -8.9658 H 1 noname 0.0856 @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 2 8 6 9 1 9 6 7 1 10 8 10 1 11 8 11 1 12 9 12 1 13 9 11 2 14 10 13 2 15 10 14 1 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 26 1 30 4 27 1 31 11 28 1 32 12 29 1 33 14 30 1 34 15 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1