@MOLECULE 222647 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 0.3386 1.6459 -1.0677 S.3 1 noname -0.0963 2 C1 1.3938 1.3116 0.2618 C.2 1 noname 0.0202 3 C2 -1.1744 0.6872 -0.8887 C.3 1 noname -0.0134 4 C3 2.3538 0.2673 0.2289 C.2 1 noname 0.0607 5 C4 1.3632 2.0685 1.4774 C.2 1 noname 0.0471 6 N1 3.1441 0.0241 1.3264 N.2 1 noname -0.2342 7 N2 2.5718 -0.4188 -0.9178 N.3 1 noname -0.0864 8 N3 2.2323 1.7330 2.5092 N.2 1 noname -0.2461 9 C5 0.4598 3.1789 1.6627 C.2 1 noname 0.0055 10 C6 3.1358 0.7190 2.5036 C.2 1 noname 0.0668 11 C7 1.7675 -1.5680 -1.2598 C.3 1 noname 0.0282 12 C8 3.7191 -0.0016 -1.6766 C.3 1 noname 0.0282 13 C9 0.4595 3.9282 2.8859 C.2 1 noname 0.0246 14 C10 -0.4829 3.6056 0.6646 C.2 1 noname -0.0133 15 C11 3.9633 0.4198 3.5796 C.2 1 noname -0.0182 16 C12 2.6529 -2.7216 -1.8218 C.3 1 noname 0.0599 17 C13 4.6985 -1.2069 -1.7081 C.3 1 noname 0.0599 18 N4 -0.4192 4.9726 3.0189 N.2 1 noname -0.2460 19 C14 -1.3944 4.6819 0.7907 C.2 1 noname -0.0180 20 C15 3.8919 1.1771 4.7430 C.2 1 noname -0.0126 21 C16 4.8623 -0.6368 3.4923 C.2 1 noname -0.0126 22 O1 4.0945 -2.5413 -1.6602 O.3 1 noname -0.3786 23 C17 -1.3047 5.3487 2.0456 C.2 1 noname 0.0062 24 C18 4.7194 0.8779 5.8190 C.2 1 noname -0.0220 25 C19 5.6898 -0.9360 4.5683 C.2 1 noname -0.0220 26 C20 5.6184 -0.1786 5.7316 C.2 1 noname -0.0040 27 N5 6.4161 -0.4671 6.7689 N.3 1 noname -0.1236 28 C21 7.6234 -1.0080 6.5556 C.2 1 noname 0.1200 29 O2 8.0053 -1.2436 5.3889 O.2 1 noname -0.2544 30 N6 8.4211 -1.2965 7.5929 N.3 1 noname -0.1265 31 C22 9.6284 -1.8374 7.3795 C.2 1 noname -0.0215 32 C23 10.4559 -2.1366 8.4555 C.2 1 noname -0.0346 33 C24 10.0531 -2.0994 6.0822 C.2 1 noname -0.0346 34 C25 11.7082 -2.6978 8.2342 C.2 1 noname -0.0540 35 C26 11.3054 -2.6605 5.8609 C.2 1 noname -0.0540 36 C27 12.1329 -2.9597 6.9369 C.2 1 noname -0.0606 37 H1 -1.3934 0.5485 0.1700 H 1 noname 0.0347 38 H2 -1.9993 1.2182 -1.3638 H 1 noname 0.0347 39 H3 -1.0466 -0.2854 -1.3638 H 1 noname 0.0347 40 H4 1.3400 -1.9056 -0.3157 H 1 noname 0.0459 41 H5 1.1142 -1.2276 -2.0632 H 1 noname 0.0459 42 H6 3.3607 0.1813 -2.6896 H 1 noname 0.0459 43 H7 4.1800 0.8057 -1.1075 H 1 noname 0.0459 44 H8 1.1286 3.7034 3.7164 H 1 noname 0.0846 45 H9 -0.5090 3.0604 -0.2789 H 1 noname 0.0630 46 H10 2.4263 -3.6085 -1.2301 H 1 noname 0.0580 47 H11 2.5044 -2.7343 -2.9016 H 1 noname 0.0580 48 H12 5.1948 -1.1755 -2.6780 H 1 noname 0.0580 49 H13 5.2872 -1.1497 -0.7926 H 1 noname 0.0580 50 H14 -2.0924 4.9673 0.0037 H 1 noname 0.0638 51 H15 3.1870 2.0057 4.8114 H 1 noname 0.0630 52 H16 4.9183 -1.2308 2.5800 H 1 noname 0.0630 53 H17 -1.9512 6.1959 2.2743 H 1 noname 0.0839 54 H18 4.6634 1.4719 6.7312 H 1 noname 0.0639 55 H19 6.3947 -1.7646 4.4998 H 1 noname 0.0639 56 H20 6.1075 -0.2767 7.7116 H 1 noname 0.1385 57 H21 8.1125 -1.1062 8.5355 H 1 noname 0.1385 58 H22 10.1228 -1.9312 9.4729 H 1 noname 0.0639 59 H23 9.4042 -1.8648 5.2384 H 1 noname 0.0639 60 H24 12.3571 -2.9324 9.0780 H 1 noname 0.0623 61 H25 11.6385 -2.8660 4.8436 H 1 noname 0.0623 62 H26 13.1149 -3.3998 6.7633 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 19 50 1 55 20 51 1 56 21 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1