@MOLECULE 50092786 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.1255 -3.5281 -4.5532 O.2 1 noname -0.2677 2 C1 0.5540 -2.8323 -3.6073 C.2 1 noname 0.1483 3 N1 -0.3056 -2.2715 -2.6013 N.3 1 noname -0.0940 4 C2 2.0415 -2.5053 -3.4230 C.3 1 noname 0.0760 5 C3 0.1165 -1.8362 -1.3496 C.2 1 noname 0.0571 6 C4 -1.6308 -2.2624 -3.0423 C.3 1 noname 0.0127 7 N2 2.3754 -2.0693 -2.0927 N.3 1 noname -0.0866 8 N3 -0.6961 -1.4866 -0.3123 N.2 1 noname -0.2106 9 C5 1.5061 -1.7748 -1.0944 C.2 1 noname 0.0727 10 C6 -2.0566 -0.8789 -3.5387 C.3 1 noname -0.0364 11 C7 -0.2680 -1.1256 0.9359 C.2 1 noname 0.0176 12 N4 1.9672 -1.4375 0.1341 N.2 1 noname -0.2389 13 C8 -3.5769 -0.8395 -3.6619 C.3 1 noname -0.0358 14 C9 -1.2466 -0.7708 1.9282 C.2 1 noname -0.0162 15 C10 1.1440 -1.1208 1.1677 C.2 1 noname 0.0286 16 C11 -3.9680 0.3650 -4.5631 C.3 1 noname -0.0266 17 C12 -4.2592 -0.9081 -2.2598 C.3 1 noname -0.0266 18 C13 -2.5630 -1.3517 1.8667 C.2 1 noname -0.0179 19 C14 -0.8985 0.1822 2.9439 C.2 1 noname -0.0221 20 C15 -5.2560 1.1518 -4.1121 C.3 1 noname 0.0469 21 C16 -4.6729 0.4733 -1.6822 C.3 1 noname 0.0469 22 C17 -3.5171 -1.0369 2.8732 C.2 1 noname -0.0156 23 C18 -2.9157 -2.2582 0.7778 C.3 1 noname 0.0054 24 C19 -1.8349 0.5049 3.9445 C.2 1 noname -0.0190 25 O2 -5.4220 1.2860 -2.6559 O.3 1 noname -0.3812 26 C20 -3.1083 -0.1417 3.9233 C.2 1 noname -0.0102 27 C21 -3.8715 0.0162 5.1012 C.2 1 noname 0.0895 28 N5 -3.6971 0.9609 6.0453 N.2 1 noname -0.2829 29 N6 -4.7861 -0.8570 5.5575 N.2 1 noname -0.1855 30 N7 -4.4307 0.6697 7.0637 N.3 1 noname -0.0099 31 C22 -5.1148 -0.4513 6.7911 C.2 1 noname -0.0112 32 H1 2.5928 -3.4364 -3.5545 H 1 noname 0.0529 33 H2 2.2619 -1.6472 -4.0580 H 1 noname 0.0529 34 H3 -1.6408 -2.9418 -3.8945 H 1 noname 0.0440 35 H4 -2.2172 -2.4945 -2.1533 H 1 noname 0.0440 36 H5 3.3428 -1.9554 -1.8258 H 1 noname 0.1303 37 H6 -1.7847 -0.1653 -2.7609 H 1 noname 0.0283 38 H7 -1.6556 -0.7661 -4.5460 H 1 noname 0.0283 39 H8 -3.9408 -1.7324 -4.1701 H 1 noname 0.0305 40 H9 1.5923 -0.8763 2.1307 H 1 noname 0.0863 41 H10 -3.1424 1.0709 -4.4728 H 1 noname 0.0293 42 H11 -4.2102 -0.0692 -5.5331 H 1 noname 0.0293 43 H12 -5.1901 -1.4553 -2.4086 H 1 noname 0.0293 44 H13 -3.5016 -1.2965 -1.5791 H 1 noname 0.0293 45 H14 0.0799 0.6624 2.9554 H 1 noname 0.0630 46 H15 -5.1414 2.1768 -4.4648 H 1 noname 0.0566 47 H16 -6.1156 0.5601 -4.4268 H 1 noname 0.0566 48 H17 -5.3738 0.2844 -0.8691 H 1 noname 0.0566 49 H18 -3.7551 1.0298 -1.4923 H 1 noname 0.0566 50 H19 -4.5196 -1.4637 2.8412 H 1 noname 0.0633 51 H20 -2.8069 -3.2894 1.1139 H 1 noname 0.0280 52 H21 -3.9485 -2.0810 0.4777 H 1 noname 0.0280 53 H22 -2.2552 -2.0810 -0.0709 H 1 noname 0.0280 54 H23 -1.5813 1.2344 4.7137 H 1 noname 0.0630 55 H24 -4.4632 1.2155 7.9129 H 1 noname 0.1766 56 H25 -5.8186 -0.9482 7.4588 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 10 37 1 42 10 38 1 43 13 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1