@MOLECULE 59 62 1 SMALL USER_CHARGES @ATOM 1 C1 6.4127 -4.7606 4.6588 C.3 1 noname 0.0672 2 C2 5.2027 -5.5953 4.7139 C.2 1 noname 0.0507 3 N1 4.0165 -5.0592 5.0974 N.2 1 noname -0.2701 4 C3 2.8743 -5.7943 5.1221 C.2 1 noname 0.0380 5 N2 1.6557 -5.2736 5.4265 N.3 1 noname 0.0553 6 C4 1.3375 -3.9745 5.6201 C.2 1 noname 0.1191 7 S1 -0.2796 -3.3636 5.3410 S.2 1 noname -0.1455 8 C5 0.1226 -1.6841 5.6402 C.2 1 noname 0.0675 9 C6 1.4741 -1.7095 6.0262 C.2 1 noname 0.0716 10 N3 2.1011 -2.9204 5.9909 N.2 1 noname -0.2092 11 C7 -0.7300 -0.5853 5.4306 C.2 1 noname 0.1134 12 O1 -1.8127 -0.7923 4.8316 O.2 1 noname -0.2688 13 N4 -0.3457 0.6683 5.8067 N.3 1 noname -0.1277 14 C8 -0.9831 1.8410 5.4991 C.2 1 noname 0.0018 15 C9 -2.3500 2.1174 5.8069 C.2 1 noname -0.0255 16 C10 -3.2219 1.2225 6.6144 C.3 1 noname 0.0067 17 C11 -2.9236 3.3281 5.3472 C.2 1 noname -0.0585 18 C12 -2.1614 4.2676 4.6370 C.2 1 noname -0.0555 19 C13 -0.8081 4.0157 4.3746 C.2 1 noname -0.0319 20 C14 -0.2117 2.8195 4.8170 C.2 1 noname 0.0072 21 Cl1 1.4399 2.6037 4.4815 Cl 1 noname -0.0752 22 C15 2.9338 -7.1551 4.7545 C.2 1 noname -0.0136 23 C16 4.1632 -7.7415 4.3534 C.2 1 noname 0.0369 24 N5 5.2413 -6.9052 4.3586 N.2 1 noname -0.2710 25 N6 4.3328 -9.0733 3.9586 N.3 1 noname -0.0941 26 C17 3.2997 -10.0953 4.0225 C.3 1 noname 0.0173 27 C18 3.7523 -11.2453 4.9549 C.3 1 noname 0.0116 28 N7 5.0676 -11.8122 4.5145 N.3 1 noname -0.2984 29 C19 5.5663 -12.9383 5.3725 C.3 1 noname 0.0216 30 C20 4.6828 -14.2077 5.3504 C.3 1 noname 0.0559 31 O2 5.3146 -15.2584 6.0757 O.3 1 noname -0.3949 32 C21 6.1041 -10.7400 4.3543 C.3 1 noname 0.0116 33 C22 5.6048 -9.5781 3.4590 C.3 1 noname 0.0173 34 H1 6.7433 -4.5326 5.6721 H 1 noname 0.0312 35 H2 7.2011 -5.2980 4.1317 H 1 noname 0.0312 36 H3 6.1904 -3.8328 4.1317 H 1 noname 0.0312 37 H4 0.8950 -5.9313 5.5202 H 1 noname 0.1381 38 H5 2.0180 -0.8194 6.3424 H 1 noname 0.0857 39 H6 0.4919 0.7347 6.3673 H 1 noname 0.1375 40 H7 -3.0456 1.4035 7.6747 H 1 noname 0.0280 41 H8 -4.2669 1.4253 6.3801 H 1 noname 0.0280 42 H9 -2.9921 0.1831 6.3801 H 1 noname 0.0280 43 H10 -3.9742 3.5415 5.5443 H 1 noname 0.0626 44 H11 -2.6205 5.1929 4.2892 H 1 noname 0.0623 45 H12 -0.2190 4.7507 3.8260 H 1 noname 0.0638 46 H13 2.0252 -7.7565 4.7806 H 1 noname 0.0690 47 H14 2.4384 -9.6125 4.4842 H 1 noname 0.0448 48 H15 3.2226 -10.4972 3.0123 H 1 noname 0.0448 49 H16 3.9309 -10.8078 5.9371 H 1 noname 0.0444 50 H17 3.0279 -12.0518 4.8410 H 1 noname 0.0444 51 H18 6.5228 -13.2251 4.9355 H 1 noname 0.0454 52 H19 5.5258 -12.5565 6.3926 H 1 noname 0.0454 53 H20 3.7673 -13.9916 5.9010 H 1 noname 0.0576 54 H21 4.6289 -14.5638 4.3216 H 1 noname 0.0576 55 H22 5.2190 -15.0994 7.0176 H 1 noname 0.2100 56 H23 6.2559 -10.3270 5.3515 H 1 noname 0.0444 57 H24 6.9340 -11.2103 3.8270 H 1 noname 0.0444 58 H25 6.3086 -8.7525 3.5640 H 1 noname 0.0448 59 H26 5.3893 -9.9885 2.4725 H 1 noname 0.0448 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 6 10 ar 11 8 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 ar 16 15 16 1 17 15 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 14 20 ar 22 20 21 1 23 4 22 ar 24 22 23 ar 25 23 24 ar 26 2 24 ar 27 23 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 28 32 1 35 32 33 1 36 25 33 1 37 1 34 1 38 1 35 1 39 1 36 1 40 5 37 1 41 9 38 1 42 13 39 1 43 16 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 22 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1