@MOLECULE 50302292 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 3.9718 -8.9318 1.1792 O.3 1 noname -0.3786 2 C1 3.4889 -10.2921 0.9302 C.3 1 noname 0.0600 3 C2 3.4545 -8.1410 2.3032 C.3 1 noname 0.0600 4 C3 1.9797 -10.5090 1.2443 C.3 1 noname 0.0296 5 C4 2.1601 -8.6810 2.9715 C.3 1 noname 0.0296 6 N1 1.4340 -9.3521 1.9255 N.3 1 noname -0.0561 7 C5 0.2434 -8.8435 1.5655 C.2 1 noname 0.0875 8 N2 -0.8364 -9.6597 1.4549 N.2 1 noname -0.2426 9 N3 0.0364 -7.5097 1.3605 N.2 1 noname -0.2487 10 C6 -2.0904 -9.1821 1.1879 C.2 1 noname 0.0437 11 C7 -1.1739 -6.9678 1.0593 C.2 1 noname 0.0374 12 N4 -3.1035 -10.0973 1.2794 N.3 1 noname -0.0920 13 C8 -2.3183 -7.7989 0.9652 C.2 1 noname -0.0149 14 C9 -1.1824 -5.5745 0.8802 C.2 1 noname 0.0557 15 C10 -3.6210 -10.7964 0.1033 C.3 1 noname 0.0281 16 C11 -3.4975 -10.5227 2.6162 C.3 1 noname 0.0281 17 O2 -0.0607 -4.9029 0.5401 O.3 1 noname -0.3538 18 C12 -2.2277 -4.6717 1.0446 C.2 1 noname 0.0181 19 C13 -3.8541 -12.3258 0.3333 C.3 1 noname 0.0599 20 C14 -3.1710 -12.0384 2.8095 C.3 1 noname 0.0599 21 C15 -0.3297 -3.5776 0.4759 C.2 1 noname 0.0577 22 C16 -1.6884 -3.4217 0.7928 C.2 1 noname 0.0092 23 O3 -3.2792 -12.8251 1.5968 O.3 1 noname -0.3786 24 C17 0.6270 -2.5447 0.2236 C.2 1 noname -0.0191 25 C18 0.1936 -1.2152 -0.1055 C.2 1 noname -0.0097 26 C19 2.0229 -2.8373 0.4102 C.2 1 noname -0.0190 27 C20 1.1795 -0.2108 -0.1360 C.2 1 noname -0.0277 28 C21 3.0180 -1.8213 0.3606 C.2 1 noname -0.0345 29 C22 2.5297 -0.5088 0.1123 C.2 1 noname -0.0784 30 C23 1.0503 1.1541 -0.3420 C.2 1 noname -0.0382 31 N5 3.2093 0.6464 0.0789 N.3 1 noname -0.0762 32 C24 2.3458 1.6514 -0.1900 C.2 1 noname -0.1115 33 H1 3.6117 -10.4330 -0.1437 H 1 noname 0.0580 34 H2 4.0496 -10.9129 1.6290 H 1 noname 0.0580 35 H3 4.2399 -8.1995 3.0567 H 1 noname 0.0580 36 H4 3.1961 -7.1798 1.8588 H 1 noname 0.0580 37 H5 1.4459 -10.5626 0.2954 H 1 noname 0.0459 38 H6 1.9023 -11.3274 1.9601 H 1 noname 0.0459 39 H7 2.4333 -9.4478 3.6963 H 1 noname 0.0459 40 H8 1.5449 -7.8352 3.2785 H 1 noname 0.0459 41 H9 -3.3071 -7.4011 0.7369 H 1 noname 0.0679 42 H10 -4.5974 -10.3462 -0.0758 H 1 noname 0.0459 43 H11 -2.8317 -10.7005 -0.6422 H 1 noname 0.0459 44 H12 -2.8664 -9.9546 3.2997 H 1 noname 0.0459 45 H13 -4.5807 -10.4065 2.6506 H 1 noname 0.0459 46 H14 -3.2590 -4.8976 1.3156 H 1 noname 0.0652 47 H15 -4.9289 -12.4721 0.4397 H 1 noname 0.0580 48 H16 -3.3071 -12.8528 -0.4485 H 1 noname 0.0580 49 H17 -2.1186 -12.1091 3.0841 H 1 noname 0.0580 50 H18 -3.9351 -12.4514 3.4681 H 1 noname 0.0580 51 H19 -2.2369 -2.4808 0.8363 H 1 noname 0.0651 52 H20 -0.8473 -0.9769 -0.3245 H 1 noname 0.0636 53 H21 2.3374 -3.8643 0.5957 H 1 noname 0.0630 54 H22 4.0777 -2.0332 0.5024 H 1 noname 0.0642 55 H23 0.1400 1.7084 -0.5706 H 1 noname 0.0642 56 H24 4.2031 0.7432 0.2306 H 1 noname 0.1522 57 H25 2.6462 2.6960 -0.2714 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 21 22 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 2 37 31 32 1 38 2 33 1 39 2 34 1 40 3 35 1 41 3 36 1 42 4 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 13 41 1 47 15 42 1 48 15 43 1 49 16 44 1 50 16 45 1 51 18 46 1 52 19 47 1 53 19 48 1 54 20 49 1 55 20 50 1 56 22 51 1 57 25 52 1 58 26 53 1 59 28 54 1 60 30 55 1 61 31 56 1 62 32 57 1 @SUBSTRUCTURE 1 noname 1