@MOLECULE 86630 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.8687 4.5840 -4.1748 O.2 1 noname -0.2775 2 C1 4.1852 5.5733 -3.4794 C.2 1 noname 0.0855 3 N1 4.6594 5.3961 -2.2387 N.3 1 noname -0.1443 4 C2 4.0454 6.8573 -3.9932 C.2 1 noname -0.0028 5 C3 4.7942 4.1583 -1.7434 C.2 1 noname -0.0416 6 C4 3.5535 7.0411 -5.2802 C.2 1 noname 0.0116 7 C5 4.3974 7.9574 -3.2199 C.2 1 noname -0.0132 8 C6 5.0592 3.0934 -2.5966 C.2 1 noname -0.0351 9 C7 4.6691 3.9392 -0.3765 C.2 1 noname -0.0351 10 C8 3.4137 8.3251 -5.7939 C.2 1 noname -0.0057 11 C9 4.2575 9.2414 -3.7337 C.2 1 noname -0.0378 12 C10 5.1990 1.8094 -2.0828 C.2 1 noname -0.0465 13 C11 4.8089 2.6552 0.1372 C.2 1 noname -0.0465 14 N2 2.9395 8.5024 -7.0346 N.3 1 noname -0.1402 15 C12 3.7657 9.4252 -5.0207 C.2 1 noname -0.0144 16 C13 5.0739 1.5903 -0.7159 C.2 1 noname -0.0287 17 C14 2.0736 7.6210 -7.5532 C.2 1 noname 0.0852 18 N3 5.2087 0.3525 -0.2206 N.3 1 noname 0.0296 19 O2 1.6313 7.7863 -8.7106 O.2 1 noname -0.2812 20 C15 1.6760 6.5466 -6.8203 C.2 1 noname 0.0267 21 C16 5.0489 0.3838 1.1094 C.2 1 noname 0.0896 22 C17 0.8165 5.6718 -7.3351 C.2 1 noname -0.0491 23 N4 3.8243 0.2246 1.7181 N.2 1 noname -0.2180 24 N5 6.0909 0.5769 1.9787 N.2 1 noname -0.2312 25 C18 3.6277 0.2537 3.0906 C.2 1 noname 0.0301 26 C19 5.9985 0.6277 3.3495 C.2 1 noname 0.0135 27 C20 2.3031 0.0646 3.5891 C.2 1 noname 0.0043 28 C21 4.7417 0.4713 3.9676 C.2 1 noname -0.0141 29 C22 1.1632 0.4923 2.8346 C.2 1 noname 0.0221 30 C23 2.0256 -0.5522 4.8645 C.2 1 noname -0.0159 31 N6 -0.0972 0.3105 3.3618 N.2 1 noname -0.2467 32 C24 0.7253 -0.7344 5.4109 C.2 1 noname -0.0188 33 C25 -0.3322 -0.2690 4.5939 C.2 1 noname 0.0040 34 H1 4.9151 6.1954 -1.6768 H 1 noname 0.1374 35 H2 3.2775 6.1785 -5.8865 H 1 noname 0.0647 36 H3 4.7831 7.8132 -2.2107 H 1 noname 0.0630 37 H4 5.1573 3.2652 -3.6685 H 1 noname 0.0639 38 H5 4.4613 4.7743 0.2925 H 1 noname 0.0639 39 H6 4.5336 10.1041 -3.1273 H 1 noname 0.0623 40 H7 5.4068 0.9743 -2.7518 H 1 noname 0.0639 41 H8 4.7108 2.4834 1.2091 H 1 noname 0.0639 42 H9 3.2348 9.3003 -7.5789 H 1 noname 0.1374 43 H10 3.6560 10.4321 -5.4235 H 1 noname 0.0639 44 H11 5.4010 -0.4758 -0.7656 H 1 noname 0.1373 45 H12 2.0502 6.3848 -5.8094 H 1 noname 0.0668 46 H13 -0.2090 5.9749 -7.5460 H 1 noname 0.0539 47 H14 1.1377 4.6517 -7.5460 H 1 noname 0.0539 48 H15 6.9038 0.7887 3.9348 H 1 noname 0.0841 49 H16 4.6382 0.5158 5.0518 H 1 noname 0.0661 50 H17 1.2555 0.9587 1.8537 H 1 noname 0.0846 51 H18 2.8644 -0.9085 5.4624 H 1 noname 0.0630 52 H19 0.5522 -1.1962 6.3829 H 1 noname 0.0638 53 H20 -1.3663 -0.3602 4.9261 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 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 3 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 11 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 18 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 32 52 1 56 33 53 1 @SUBSTRUCTURE 1 noname 1