@MOLECULE 76969099 60 59 1 SMALL USER_CHARGES @ATOM 1 N1 6.5769 -6.8767 -0.0602 N.3 1 noname 0.0000 2 C1 6.0344 -5.5507 -0.3514 C.3 1 noname 0.0000 3 C2 5.7474 -4.8177 0.9606 C.3 1 noname 0.0000 4 C3 5.1796 -3.4300 0.6559 C.3 1 noname 0.0000 5 C4 4.8927 -2.6970 1.9678 C.3 1 noname 0.0000 6 C5 6.8511 -7.5771 -1.3139 C.3 1 noname 0.0000 7 C6 7.8166 -6.7393 0.7025 C.3 1 noname 0.0000 8 C7 5.6056 -7.6397 0.7220 C.3 1 noname 0.0000 9 C8 4.3249 -1.3094 1.6631 C.3 1 noname 0.0000 10 C9 4.0379 -0.5764 2.9751 C.3 1 noname 0.0000 11 C10 3.4701 0.8113 2.6704 C.3 1 noname 0.0000 12 C11 3.1832 1.5443 3.9823 C.3 1 noname 0.0000 13 C12 3.4747 4.2009 6.7521 C.3 1 noname 0.0000 14 C13 3.6689 3.7554 8.2029 C.3 1 noname 0.0000 15 C14 2.6525 2.8413 3.6975 C.2 1 noname 0.0000 16 C15 2.5092 3.2441 6.0497 C.3 1 noname 0.0000 17 C16 4.6343 4.7123 8.9053 C.3 1 noname 0.0000 18 C17 2.3277 3.6604 4.6938 C.2 1 noname 0.0000 19 C18 4.8285 4.2668 10.3561 C.3 1 noname 0.0000 20 C19 5.7939 5.2236 11.0585 C.3 1 noname 0.0000 21 H1 5.1101 -5.6532 -0.9200 H 1 noname 0.0000 22 H2 6.7585 -4.9819 -0.9345 H 1 noname 0.0000 23 H3 5.0232 -5.3866 1.5437 H 1 noname 0.0000 24 H4 6.6717 -4.7153 1.5292 H 1 noname 0.0000 25 H5 4.2553 -3.5325 0.0872 H 1 noname 0.0000 26 H6 5.9038 -2.8612 0.0727 H 1 noname 0.0000 27 H7 4.1685 -3.2659 2.5510 H 1 noname 0.0000 28 H8 5.8169 -2.5946 2.5365 H 1 noname 0.0000 29 H9 8.2211 -7.7279 0.9196 H 1 noname 0.0000 30 H10 7.2556 -8.5658 -1.0968 H 1 noname 0.0000 31 H11 5.9268 -7.6796 -1.8825 H 1 noname 0.0000 32 H12 7.5753 -7.0083 -1.8970 H 1 noname 0.0000 33 H13 7.6122 -6.2171 1.6371 H 1 noname 0.0000 34 H14 8.5408 -6.1704 0.1193 H 1 noname 0.0000 35 H15 6.0101 -8.6283 0.9391 H 1 noname 0.0000 36 H16 4.6813 -7.7422 0.1533 H 1 noname 0.0000 37 H17 5.4012 -7.1175 1.6566 H 1 noname 0.0000 38 H18 3.4006 -1.4118 1.0945 H 1 noname 0.0000 39 H19 5.0491 -0.7405 1.0800 H 1 noname 0.0000 40 H20 3.3138 -1.1452 3.5582 H 1 noname 0.0000 41 H21 4.9622 -0.4739 3.5437 H 1 noname 0.0000 42 H22 2.5459 0.7089 2.1017 H 1 noname 0.0000 43 H23 4.1943 1.3802 2.0872 H 1 noname 0.0000 44 H24 2.4590 0.9755 4.5655 H 1 noname 0.0000 45 H25 4.1075 1.6468 4.5510 H 1 noname 0.0000 46 H26 3.0635 5.2102 6.7339 H 1 noname 0.0000 47 H27 4.4353 4.1905 6.2372 H 1 noname 0.0000 48 H28 2.7082 3.7658 8.7178 H 1 noname 0.0000 49 H29 4.0800 2.7461 8.2212 H 1 noname 0.0000 50 H30 2.5269 3.1295 2.7588 H 1 noname 0.0000 51 H31 1.5486 3.2544 6.5647 H 1 noname 0.0000 52 H32 2.9204 2.2348 6.0680 H 1 noname 0.0000 53 H33 4.2231 5.7216 8.8870 H 1 noname 0.0000 54 H34 5.5950 4.7019 8.3904 H 1 noname 0.0000 55 H35 1.9603 4.5583 4.4966 H 1 noname 0.0000 56 H36 3.8678 4.2772 10.8710 H 1 noname 0.0000 57 H37 5.2397 3.2575 10.3743 H 1 noname 0.0000 58 H38 5.9323 4.9063 12.0920 H 1 noname 0.0000 59 H39 5.3828 6.2329 11.0402 H 1 noname 0.0000 60 H40 6.7546 5.2133 10.5436 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 9 1 15 5 27 1 16 5 28 1 17 6 30 1 18 6 31 1 19 6 32 1 20 7 29 1 21 7 33 1 22 7 34 1 23 8 35 1 24 8 36 1 25 8 37 1 26 9 10 1 27 9 38 1 28 9 39 1 29 10 11 1 30 10 40 1 31 10 41 1 32 11 12 1 33 11 42 1 34 11 43 1 35 12 15 1 36 12 44 1 37 12 45 1 38 13 14 1 39 13 16 1 40 13 46 1 41 13 47 1 42 14 17 1 43 14 48 1 44 14 49 1 45 15 18 2 46 15 50 1 47 16 18 1 48 16 51 1 49 16 52 1 50 17 19 1 51 17 53 1 52 17 54 1 53 18 55 1 54 19 20 1 55 19 56 1 56 19 57 1 57 20 58 1 58 20 59 1 59 20 60 1 @SUBSTRUCTURE 1 noname 1