@MOLECULE 178453 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.0937 -3.8955 6.2255 O.2 1 noname -0.2885 2 C1 3.0252 -3.6981 5.4157 C.2 1 noname 0.0377 3 N1 4.4326 -4.0325 5.6946 N.3 1 noname -0.0628 4 C2 2.8328 -3.1050 4.0779 C.2 1 noname 0.0421 5 C3 4.9624 -5.2142 4.9758 C.3 1 noname 0.0351 6 C4 5.2225 -3.2781 6.5862 C.3 1 noname -0.0053 7 C5 3.2118 -3.7302 2.8501 C.2 1 noname 0.1075 8 C6 2.2246 -1.8393 4.0178 C.2 1 noname 0.0737 9 C7 5.1142 -4.9983 3.4516 C.3 1 noname 0.0843 10 O2 3.8326 -4.9732 2.7968 O.3 1 noname -0.2253 11 N2 2.9456 -3.1080 1.6508 N.2 1 noname -0.2068 12 N3 2.0087 -1.2944 2.8034 N.2 1 noname -0.2356 13 C8 1.8560 -1.1679 5.1778 C.2 1 noname -0.0255 14 C9 5.9673 -6.1220 2.8598 C.3 1 noname -0.0342 15 C10 5.7493 -3.6207 3.2524 C.3 1 noname -0.0342 16 C11 2.3196 -1.8924 1.6143 C.2 1 noname 0.1039 17 C12 2.0876 -1.7477 6.4198 C.2 1 noname -0.0196 18 C13 1.2557 0.0831 5.0959 C.2 1 noname -0.0196 19 N4 1.8540 -1.2730 0.4722 N.3 1 noname -0.0527 20 C14 1.7190 -1.0763 7.5797 C.2 1 noname -0.0228 21 C15 0.8871 0.7544 6.2559 C.2 1 noname -0.0228 22 C16 0.4517 -0.8538 0.5058 C.3 1 noname 0.0325 23 C17 2.7241 -0.9482 -0.6737 C.3 1 noname 0.0325 24 C18 1.1187 0.1747 7.4978 C.2 1 noname -0.0057 25 C19 0.2024 0.4804 -0.3009 C.3 1 noname 0.0713 26 C20 2.2036 0.3376 -1.4486 C.3 1 noname 0.0713 27 N5 0.7633 0.8218 8.6160 N.3 1 noname -0.1117 28 O3 1.4632 1.1643 -0.5150 O.3 1 noname -0.3721 29 C21 -0.2161 0.1663 -1.7424 C.3 1 noname -0.0229 30 C22 1.1183 -0.0005 -2.4975 C.3 1 noname -0.0229 31 C23 0.4106 0.1293 9.7076 C.2 1 noname 0.1300 32 O4 0.0791 0.7330 10.7508 O.2 1 noname -0.2323 33 O5 0.4133 -1.2205 9.6807 O.3 1 noname -0.1844 34 C24 0.0395 -1.9544 10.8375 C.3 1 noname 0.0889 35 C25 0.9837 -1.6058 11.9898 C.3 1 noname 0.0699 36 C26 0.1278 -3.4528 10.5413 C.3 1 noname -0.0357 37 O6 0.6099 -2.3397 13.1466 O.3 1 noname -0.3935 38 H1 5.9670 -5.3597 5.3729 H 1 noname 0.0465 39 H2 4.2064 -5.9882 5.1085 H 1 noname 0.0465 40 H3 4.9561 -3.5325 7.6121 H 1 noname 0.0399 41 H4 6.2757 -3.5028 6.4180 H 1 noname 0.0399 42 H5 5.0463 -2.2157 6.4180 H 1 noname 0.0399 43 H6 6.4103 -6.7055 3.6669 H 1 noname 0.0260 44 H7 5.3409 -6.7687 2.2454 H 1 noname 0.0260 45 H8 6.7586 -5.6924 2.2454 H 1 noname 0.0260 46 H9 5.9562 -3.1720 4.2241 H 1 noname 0.0260 47 H10 6.6804 -3.7269 2.6957 H 1 noname 0.0260 48 H11 5.0639 -2.9816 2.6957 H 1 noname 0.0260 49 H12 2.5583 -2.7287 6.4840 H 1 noname 0.0630 50 H13 1.0741 0.5377 4.1220 H 1 noname 0.0630 51 H14 1.9006 -1.5309 8.5536 H 1 noname 0.0639 52 H15 0.4163 1.7354 6.1916 H 1 noname 0.0639 53 H16 -0.0883 -1.6514 -0.0043 H 1 noname 0.0462 54 H17 0.2502 -0.6445 1.5564 H 1 noname 0.0462 55 H18 3.6903 -0.7014 -0.2336 H 1 noname 0.0462 56 H19 2.6337 -1.8003 -1.3473 H 1 noname 0.0462 57 H20 -0.5033 1.1040 0.2478 H 1 noname 0.0616 58 H21 3.0577 0.8593 -1.8803 H 1 noname 0.0616 59 H22 0.7613 1.8316 8.6361 H 1 noname 0.1395 60 H23 -0.7233 -0.7985 -1.7391 H 1 noname 0.0294 61 H24 -0.7207 1.0460 -2.1418 H 1 noname 0.0294 62 H25 1.1573 0.7612 -3.2762 H 1 noname 0.0294 63 H26 1.2230 -1.0534 -2.7593 H 1 noname 0.0294 64 H27 -0.9845 -1.6515 11.0563 H 1 noname 0.0631 65 H28 1.9804 -1.9616 11.7291 H 1 noname 0.0590 66 H29 0.8292 -0.5580 12.2477 H 1 noname 0.0590 67 H30 0.1604 -4.0073 11.4792 H 1 noname 0.0258 68 H31 -0.7455 -3.7618 9.9669 H 1 noname 0.0258 69 H32 1.0313 -3.6571 9.9669 H 1 noname 0.0258 70 H33 0.6695 -3.2799 12.9621 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 34 33 1 39 34 35 1 40 34 36 1 41 35 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 6 42 1 47 14 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 25 57 1 62 26 58 1 63 27 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1