@MOLECULE 50315749 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 10.9174 -3.9658 0.5446 O.2 1 noname -0.2544 2 C1 11.1637 -5.1403 0.1950 C.2 1 noname 0.1203 3 N1 12.5307 -5.4940 0.0944 N.3 1 noname -0.1231 4 N2 10.0613 -5.9583 -0.0531 N.3 1 noname -0.1235 5 C2 13.4898 -4.5604 0.3588 C.2 1 noname -0.0014 6 C3 8.8298 -5.3915 -0.0065 C.2 1 noname -0.0039 7 C4 14.8036 -5.1060 0.2458 C.2 1 noname -0.0005 8 C5 13.2448 -3.1662 0.7185 C.2 1 noname -0.0005 9 C6 7.8553 -6.3470 0.3999 C.2 1 noname -0.0219 10 C7 8.5181 -4.0046 -0.3005 C.2 1 noname -0.0219 11 C8 15.8907 -4.2286 0.5014 C.2 1 noname 0.0047 12 C9 14.3452 -2.3148 0.9681 C.2 1 noname 0.0047 13 C10 6.5229 -5.9089 0.5261 C.2 1 noname -0.0124 14 C11 7.1954 -3.5689 -0.1605 C.2 1 noname -0.0124 15 N3 15.5687 -2.9284 0.8354 N.2 1 noname -0.2542 16 C12 6.2106 -4.5287 0.2529 C.2 1 noname -0.0181 17 C13 4.8657 -4.0918 0.3748 C.2 1 noname 0.0640 18 N4 4.5838 -2.7858 0.1551 N.2 1 noname -0.2674 19 N5 3.8221 -4.9107 0.6706 N.2 1 noname -0.2567 20 C14 3.3405 -2.2519 0.1620 C.2 1 noname 0.0415 21 C15 2.5464 -4.4362 0.7135 C.2 1 noname 0.0872 22 N6 3.2882 -0.9648 -0.2028 N.3 1 noname -0.0896 23 C16 2.2658 -3.1042 0.4465 C.2 1 noname -0.0387 24 N7 1.3943 -5.0707 0.9642 N.3 1 noname -0.0034 25 C17 3.3689 0.0571 0.8238 C.3 1 noname 0.0281 26 C18 3.4460 -0.7370 -1.6234 C.3 1 noname 0.0281 27 C19 0.8894 -2.9168 0.5056 C.2 1 noname -0.0284 28 C20 0.3881 -4.1767 0.8401 C.2 1 noname -0.1013 29 C21 1.2549 -6.4332 1.2991 C.3 1 noname 0.0732 30 C22 4.1132 1.3231 0.3044 C.3 1 noname 0.0599 31 C23 4.8204 -0.0286 -1.7763 C.3 1 noname 0.0599 32 C24 1.0939 -7.2035 0.1051 C.2 1 noname 0.1352 33 O2 5.0375 1.0493 -0.8030 O.3 1 noname -0.3786 34 O3 1.8982 -8.0790 -0.1692 O.2 1 noname -0.2993 35 H1 12.8252 -6.4235 -0.1691 H 1 noname 0.1385 36 H2 10.1530 -6.9421 -0.2624 H 1 noname 0.1385 37 H3 14.9698 -6.1489 -0.0244 H 1 noname 0.0655 38 H4 12.2368 -2.7597 0.8011 H 1 noname 0.0655 39 H5 8.1214 -7.3833 0.6082 H 1 noname 0.0639 40 H6 9.2757 -3.2917 -0.6257 H 1 noname 0.0639 41 H7 16.9332 -4.5414 0.4434 H 1 noname 0.0839 42 H8 14.2569 -1.2635 1.2423 H 1 noname 0.0839 43 H9 5.7533 -6.6197 0.8275 H 1 noname 0.0630 44 H10 6.9434 -2.5282 -0.3645 H 1 noname 0.0630 45 H11 2.3356 0.3402 1.0243 H 1 noname 0.0459 46 H12 3.9769 -0.3825 1.6146 H 1 noname 0.0459 47 H13 3.5048 -1.7201 -2.0904 H 1 noname 0.0459 48 H14 2.6591 -0.0413 -1.9151 H 1 noname 0.0459 49 H15 0.3327 -1.9962 0.3304 H 1 noname 0.0644 50 H16 -0.6615 -4.4315 0.9866 H 1 noname 0.0792 51 H17 2.1981 -6.7395 1.7516 H 1 noname 0.0551 52 H18 0.3262 -6.5207 1.8629 H 1 noname 0.0551 53 H19 3.3584 1.9842 -0.1213 H 1 noname 0.0580 54 H20 4.7497 1.6742 1.1166 H 1 noname 0.0580 55 H21 5.5868 -0.7692 -1.5474 H 1 noname 0.0580 56 H22 4.8155 0.4686 -2.7463 H 1 noname 0.0580 57 H23 0.3073 -7.1178 -0.6445 H 1 noname 0.1059 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1