@MOLECULE 125270 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.9223 1.5259 1.9923 O.3 1 noname -0.2487 2 C1 3.6654 1.0666 1.8143 C.2 1 noname 0.0326 3 C2 5.8485 0.5854 1.4688 C.3 1 noname 0.0440 4 N1 3.0837 0.2882 2.7957 N.2 1 noname -0.2277 5 C3 2.9670 1.3932 0.6214 C.2 1 noname 0.0027 6 C4 1.8144 -0.2440 2.7068 C.2 1 noname 0.0076 7 C5 1.6581 0.8538 0.5202 C.2 1 noname -0.0266 8 C6 1.0589 0.0193 1.5278 C.2 1 noname -0.0101 9 N2 -0.1933 -0.5242 1.4157 N.3 1 noname 0.0114 10 C7 -0.9953 -0.3897 0.3279 C.2 1 noname 0.0550 11 N3 -0.4866 -0.8745 -0.8488 N.2 1 noname -0.2482 12 C8 -2.1858 0.4017 0.3930 C.2 1 noname 0.0049 13 C9 -1.0059 -0.5727 -2.0552 C.2 1 noname 0.0130 14 C10 -2.7475 0.9147 1.5951 C.2 1 noname 0.0642 15 C11 -2.7587 0.7356 -0.8488 C.2 1 noname -0.0059 16 C12 -2.1163 0.2752 -2.0018 C.2 1 noname -0.0324 17 N4 -2.5882 0.2157 2.7699 N.2 1 noname -0.2501 18 C13 -3.4779 2.1312 1.6849 C.2 1 noname 0.0373 19 C14 -2.6588 0.6587 -3.2033 C.3 1 noname 0.0281 20 C15 -3.0927 0.5965 3.9843 C.2 1 noname 0.0550 21 N5 -3.8039 3.0760 0.7924 N.2 1 noname -0.2203 22 C16 -4.0057 2.4987 2.9163 C.2 1 noname 0.1148 23 N6 -2.1682 1.8464 -3.8128 N.3 1 noname -0.1064 24 N7 -3.8147 1.7529 4.0398 N.2 1 noname -0.2292 25 C17 -2.8656 -0.2086 5.1810 C.3 1 noname 0.0663 26 C18 -4.5386 3.9906 1.4543 C.2 1 noname -0.0476 27 N8 -4.6728 3.6473 2.7519 N.3 1 noname 0.0020 28 C19 -2.6990 2.2351 -5.0118 C.2 1 noname 0.0227 29 N9 -2.2364 3.3908 -5.6211 N.2 1 noname -0.2684 30 C20 -3.7421 1.4672 -5.6727 C.2 1 noname -0.0368 31 C21 -2.7064 3.8623 -6.8237 C.2 1 noname -0.0087 32 C22 -4.2571 1.9042 -6.9023 C.2 1 noname -0.0465 33 C23 -3.7364 3.0933 -7.4643 C.2 1 noname -0.0612 34 H1 6.3513 0.0748 2.2902 H 1 noname 0.0535 35 H2 5.3185 -0.1448 0.8573 H 1 noname 0.0535 36 H3 6.5867 1.1042 0.8573 H 1 noname 0.0535 37 H4 3.4043 2.0138 -0.1608 H 1 noname 0.0667 38 H5 1.4265 -0.8445 3.5297 H 1 noname 0.0857 39 H6 1.0848 1.0921 -0.3757 H 1 noname 0.0641 40 H7 -0.5511 -1.0633 2.1912 H 1 noname 0.1358 41 H8 -0.5749 -0.9707 -2.9738 H 1 noname 0.0843 42 H9 -3.6694 1.3308 -0.9155 H 1 noname 0.0634 43 H10 -2.3963 -0.1509 -3.8843 H 1 noname 0.0483 44 H11 -3.7050 0.8582 -2.9714 H 1 noname 0.0483 45 H12 -1.4439 2.4129 -3.3949 H 1 noname 0.1300 46 H13 -2.9147 -1.2663 4.9220 H 1 noname 0.0312 47 H14 -1.8818 0.0197 5.5912 H 1 noname 0.0312 48 H15 -3.6306 0.0197 5.9231 H 1 noname 0.0312 49 H16 -4.9658 4.8856 1.0020 H 1 noname 0.1013 50 H17 -5.1772 4.1541 3.4652 H 1 noname 0.1552 51 H18 -4.1437 0.5509 -5.2403 H 1 noname 0.0656 52 H19 -2.2918 4.7805 -7.2397 H 1 noname 0.0839 53 H20 -5.0392 1.3364 -7.4064 H 1 noname 0.0624 54 H21 -4.1410 3.4270 -8.4198 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 3 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 19 43 1 48 19 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 30 51 1 56 31 52 1 57 32 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1