@MOLECULE 172316 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 7.7971 0.5831 7.1381 O.2 1 noname -0.2917 2 C1 7.3741 1.3520 6.2480 C.2 1 noname 0.0449 3 N1 8.2079 2.0184 5.2068 N.3 1 noname -0.0748 4 C2 5.8848 1.7738 6.0419 C.3 1 noname 0.0800 5 C3 7.8375 1.6647 3.8073 C.3 1 noname 0.0160 6 N2 5.3984 1.6067 4.6282 N.3 1 noname -0.0587 7 C4 6.3445 2.0393 3.5428 C.3 1 noname 0.0197 8 C5 4.8253 0.2447 4.4886 C.2 1 noname 0.0276 9 O2 5.1534 -0.6283 5.3208 O.2 1 noname -0.2917 10 C6 3.8845 -0.1268 3.4112 C.2 1 noname 0.0173 11 C7 4.3877 -0.3918 2.1014 C.2 1 noname 0.0428 12 C8 2.5254 -0.3724 3.7853 C.2 1 noname -0.0056 13 O3 5.6618 -0.0992 1.7645 O.3 1 noname -0.2686 14 C9 3.4895 -0.9772 1.1666 C.2 1 noname -0.0021 15 C10 1.6534 -0.9610 2.8174 C.2 1 noname -0.0430 16 C11 6.4931 -1.2167 2.0410 C.3 1 noname 0.0423 17 C12 2.0991 -1.3141 1.4928 C.2 1 noname -0.0156 18 C13 1.1822 -1.9781 0.5162 C.2 1 noname -0.0053 19 C14 -0.2063 -2.3998 0.7399 C.2 1 noname 0.0142 20 C15 1.7343 -2.2189 -0.7961 C.2 1 noname -0.0208 21 C16 -0.9399 -2.3017 1.8428 C.1 1 noname -0.0194 22 C17 -0.9437 -2.9982 -0.3164 C.2 1 noname 0.0216 23 C18 0.9655 -2.8172 -1.8170 C.2 1 noname -0.0093 24 C19 -1.6453 -2.2291 2.8196 C.1 1 noname -0.0287 25 N3 -0.3271 -3.1713 -1.5267 N.2 1 noname -0.2586 26 C20 -2.3274 -3.4189 -0.1163 C.3 1 noname 0.0440 27 C21 -2.4015 -2.1366 3.9065 C.2 1 noname -0.0258 28 C22 -2.4441 -4.9238 -0.3665 C.3 1 noname -0.0597 29 C23 -1.9020 -1.4638 5.0650 C.2 1 noname 0.0129 30 C24 -3.7189 -2.7011 3.9496 C.2 1 noname -0.0244 31 N4 -2.7270 -1.3959 6.1712 N.2 1 noname -0.2633 32 C25 -4.5527 -2.6186 5.1033 C.2 1 noname -0.0315 33 C26 -3.9963 -1.9361 6.2222 C.2 1 noname 0.0172 34 N5 -4.7178 -1.8161 7.3449 N.3 1 noname -0.1209 35 H1 8.9595 2.6551 5.4304 H 1 noname 0.1310 36 H2 5.2820 1.0851 6.6338 H 1 noname 0.0532 37 H3 5.8357 2.8454 6.2352 H 1 noname 0.0532 38 H4 8.4526 2.2972 3.1672 H 1 noname 0.0446 39 H5 7.9197 0.5797 3.7424 H 1 noname 0.0446 40 H6 6.2943 3.1282 3.5420 H 1 noname 0.0449 41 H7 6.0367 1.4789 2.6601 H 1 noname 0.0449 42 H8 2.1639 -0.1178 4.7816 H 1 noname 0.0631 43 H9 3.8794 -1.1740 0.1679 H 1 noname 0.0656 44 H10 0.6165 -1.1462 3.0981 H 1 noname 0.0629 45 H11 6.5864 -1.3421 3.1198 H 1 noname 0.0535 46 H12 6.0514 -2.1141 1.6078 H 1 noname 0.0535 47 H13 7.4796 -1.0517 1.6078 H 1 noname 0.0535 48 H14 2.7634 -1.9405 -1.0232 H 1 noname 0.0645 49 H15 1.3640 -3.0029 -2.8144 H 1 noname 0.0839 50 H16 -2.5450 -3.2425 0.9371 H 1 noname 0.0329 51 H17 -2.9093 -2.9112 -0.8855 H 1 noname 0.0329 52 H18 -2.4848 -5.4488 0.5879 H 1 noname 0.0234 53 H19 -3.3526 -5.1286 -0.9328 H 1 noname 0.0234 54 H20 -1.5780 -5.2662 -0.9328 H 1 noname 0.0234 55 H21 -0.9111 -1.0114 5.1041 H 1 noname 0.0853 56 H22 -4.1026 -3.2147 3.0681 H 1 noname 0.0637 57 H23 -5.5533 -3.0503 5.1284 H 1 noname 0.0656 58 H24 -4.2539 -1.7708 8.2409 H 1 noname 0.1257 59 H25 -5.7256 -1.7708 7.2952 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 2 25 21 24 3 26 22 25 2 27 22 26 1 28 23 25 1 29 24 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 3 35 1 39 4 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 12 42 1 46 14 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 20 48 1 52 23 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 32 57 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1