@MOLECULE 71463607 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8196 2.2676 2.3381 O.3 1 noname -0.3866 2 N1 -0.5262 1.5906 -0.2656 N.3 1 noname -0.2968 3 N2 -4.5408 -1.5501 0.5792 N.2 1 noname -0.2476 4 C1 1.3236 3.1012 0.7285 C.3 1 noname -0.0311 5 C2 -0.1425 1.0906 1.1257 C.3 1 noname 0.0402 6 C3 0.9652 1.9900 1.7712 C.3 1 noname -0.0312 7 C4 1.7951 2.4656 -0.6487 C.3 1 noname -0.0078 8 C5 -0.0100 3.9154 0.5003 C.3 1 noname -0.0369 9 C6 0.6563 1.5307 -1.1839 C.3 1 noname 0.0052 10 C7 -1.0222 3.0075 -0.2716 C.3 1 noname -0.0011 11 C8 -1.3814 0.9385 2.0589 C.3 1 noname 0.0953 12 C9 3.0870 1.7439 -0.6558 C.2 1 noname -0.0924 13 C10 -2.4736 0.0656 1.5304 C.2 1 noname -0.0150 14 C11 4.2343 2.3639 -0.3401 C.2 1 noname -0.0973 15 C12 -3.6621 -0.1000 2.3001 C.2 1 noname 0.0094 16 C13 -2.3526 -0.6657 0.3162 C.2 1 noname -0.0202 17 C14 -4.6819 -0.9603 1.7981 C.2 1 noname 0.0321 18 C15 -3.8520 0.4690 3.5891 C.2 1 noname -0.0364 19 C16 -3.4181 -1.4363 -0.1747 C.2 1 noname -0.0044 20 C17 -5.8103 -1.2670 2.5999 C.2 1 noname -0.0151 21 C18 -4.9530 0.1783 4.3831 C.2 1 noname -0.0581 22 C19 -5.9028 -0.7221 3.8998 C.2 1 noname -0.0504 23 H1 2.0694 3.7691 1.1572 H 1 noname 0.0310 24 H2 0.2996 0.0892 1.0486 H 1 noname 0.0497 25 H3 0.5919 2.4527 2.6924 H 1 noname 0.0286 26 H4 1.8207 1.3751 2.0715 H 1 noname 0.0286 27 H5 1.8762 3.2840 -1.3702 H 1 noname 0.0361 28 H6 -0.4486 4.2115 1.4637 H 1 noname 0.0282 29 H7 0.1648 4.8272 -0.0747 H 1 noname 0.0282 30 H8 0.3550 1.8382 -2.1987 H 1 noname 0.0436 31 H9 0.9925 0.4930 -1.2360 H 1 noname 0.0436 32 H10 -2.0146 3.0638 0.1746 H 1 noname 0.0430 33 H11 -1.1164 3.3589 -1.3035 H 1 noname 0.0430 34 H12 -1.0383 0.5235 3.0127 H 1 noname 0.0668 35 H13 3.1507 0.7850 -0.9150 H 1 noname 0.0573 36 H14 -2.6509 2.2629 2.8616 H 1 noname 0.2109 37 H15 4.2225 3.3143 -0.0891 H 1 noname 0.0534 38 H16 5.0985 1.8721 -0.3555 H 1 noname 0.0534 39 H17 -1.4889 -0.6681 -0.2307 H 1 noname 0.0642 40 H18 -3.1845 1.0497 4.0979 H 1 noname 0.0629 41 H19 -3.3345 -1.9273 -1.0754 H 1 noname 0.0839 42 H20 -6.5479 -1.8984 2.2600 H 1 noname 0.0645 43 H21 -5.0238 0.6032 5.3144 H 1 noname 0.0622 44 H22 -6.6775 -0.9806 4.5075 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 36 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 17 1 7 3 19 2 8 4 6 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 11 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 12 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 15 1 32 13 16 2 33 14 37 1 34 14 38 1 35 15 17 1 36 15 18 2 37 16 19 1 38 16 39 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 2 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1