@MOLECULE 59721817 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9632 -2.0490 0.4820 O.2 1 noname -0.2698 2 N1 -2.9913 -2.6140 2.1075 N.3 1 noname -0.2926 3 N2 -3.8038 -1.0182 -1.1506 N.3 1 noname -0.1374 4 C1 -2.6365 -2.2470 0.6703 C.3 1 noname 0.0842 5 C2 -2.0316 -3.4140 -0.1645 C.3 1 noname -0.0289 6 C3 -1.5729 -4.5837 0.7369 C.3 1 noname -0.0501 7 C4 -3.6007 -3.9773 2.2777 C.3 1 noname -0.0010 8 C5 -2.6491 -5.0849 1.7552 C.3 1 noname -0.0403 9 C6 -2.0794 -2.1742 3.1978 C.3 1 noname -0.0039 10 C7 -3.8542 -1.7254 0.0107 C.2 1 noname 0.1379 11 C8 -1.8510 -0.6441 3.2312 C.3 1 noname -0.0524 12 C9 -4.8614 -0.3543 -1.7398 C.2 1 noname -0.0368 13 C10 -5.8541 0.4105 -1.0119 C.2 1 noname -0.0366 14 C11 -4.9608 -0.4738 -3.1640 C.2 1 noname -0.0366 15 C12 -6.9279 0.9541 -1.7537 C.2 1 noname -0.0703 16 C13 -6.0665 0.1002 -3.8393 C.2 1 noname -0.0703 17 C14 -5.8764 0.7376 0.4634 C.3 1 noname 0.0053 18 C15 -3.9962 -1.1948 -4.0434 C.3 1 noname 0.0053 19 C16 -7.0431 0.8048 -3.1308 C.2 1 noname -0.0661 20 H1 -1.8651 -1.4654 0.6287 H 1 noname 0.0564 21 H2 -2.7473 -3.7909 -0.9100 H 1 noname 0.0287 22 H3 -1.1503 -3.0408 -0.7128 H 1 noname 0.0287 23 H4 -1.2691 -5.4060 0.0883 H 1 noname 0.0268 24 H5 -0.6763 -4.2607 1.2793 H 1 noname 0.0268 25 H6 -4.5554 -4.0421 1.7474 H 1 noname 0.0430 26 H7 -3.8685 -4.1869 3.3198 H 1 noname 0.0430 27 H8 -3.2477 -5.8806 1.2970 H 1 noname 0.0279 28 H9 -2.1280 -5.5089 2.6187 H 1 noname 0.0279 29 H10 -2.5200 -2.4375 4.1616 H 1 noname 0.0428 30 H11 -1.1376 -2.7096 3.1231 H 1 noname 0.0428 31 H12 -1.2009 -0.4040 4.0665 H 1 noname 0.0243 32 H13 -2.8058 -0.1287 3.3523 H 1 noname 0.0243 33 H14 -1.3732 -0.2508 2.3357 H 1 noname 0.0243 34 H15 -2.9611 -1.0637 -1.6388 H 1 noname 0.1371 35 H16 -7.6708 1.4786 -1.3011 H 1 noname 0.0625 36 H17 -6.1944 0.0405 -4.8531 H 1 noname 0.0625 37 H18 -6.5975 1.5349 0.7431 H 1 noname 0.0280 38 H19 -6.1328 -0.1277 1.0622 H 1 noname 0.0280 39 H20 -4.8619 0.9904 0.7718 H 1 noname 0.0280 40 H21 -3.9517 -2.2438 -3.7507 H 1 noname 0.0280 41 H22 -4.3243 -1.1205 -5.0802 H 1 noname 0.0280 42 H23 -3.0076 -0.7471 -3.9422 H 1 noname 0.0280 43 H24 -7.8455 1.2162 -3.6252 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 4 1 3 2 7 1 4 2 9 1 5 3 10 1 6 3 12 1 7 3 34 1 8 4 5 1 9 4 10 1 10 4 20 1 11 5 6 1 12 5 21 1 13 5 22 1 14 6 8 1 15 6 23 1 16 6 24 1 17 7 8 1 18 7 25 1 19 7 26 1 20 8 27 1 21 8 28 1 22 9 11 1 23 9 29 1 24 9 30 1 25 11 31 1 26 11 32 1 27 11 33 1 28 12 13 2 29 12 14 1 30 13 15 1 31 13 17 1 32 14 16 2 33 14 18 1 34 15 19 2 35 15 35 1 36 16 19 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1