@MOLECULE 119025688 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.8538 -2.0916 -0.2370 O.2 1 noname -0.2630 2 O2 0.3568 -4.7648 -1.9440 O.3 1 noname -0.2156 3 O3 1.6985 -5.8029 -0.5117 O.2 1 noname -0.2517 4 N1 -0.3831 -1.4319 -0.2168 N.3 1 noname -0.1611 5 N2 -1.7106 -1.4733 0.2440 N.3 1 noname -0.0119 6 C1 1.0894 -4.1441 1.7701 C.3 1 noname -0.0325 7 C2 0.5090 -3.8565 0.3516 C.3 1 noname 0.1201 8 C3 0.7264 -3.1945 2.9416 C.3 1 noname -0.0523 9 C4 -0.3084 -3.7991 3.9164 C.3 1 noname -0.0561 10 C5 0.6425 -2.4132 -0.0480 C.2 1 noname 0.1504 11 C6 0.9584 -4.8109 -0.7183 C.2 1 noname 0.1409 12 C7 -0.6034 -2.7962 5.0335 C.3 1 noname -0.0654 13 C8 -0.0690 -0.1785 -0.7648 C.2 1 noname -0.0131 14 C9 -2.6524 -2.5473 0.1359 C.2 1 noname -0.0271 15 C10 -0.9753 0.4236 -1.6720 C.2 1 noname -0.0299 16 C11 1.1242 0.5584 -0.4772 C.2 1 noname -0.0299 17 C12 -0.6600 1.6043 -2.3607 C.2 1 noname -0.0519 18 C13 1.4769 1.7039 -1.2161 C.2 1 noname -0.0519 19 C14 -2.6278 -3.4085 1.2371 C.2 1 noname -0.0555 20 C15 -3.7081 -2.7217 -0.8202 C.2 1 noname -0.0555 21 C16 0.5916 2.2130 -2.1786 C.2 1 noname -0.0609 22 C17 -3.3250 -4.6299 1.2489 C.2 1 noname -0.0619 23 C18 -4.5309 -3.8917 -0.7328 C.2 1 noname -0.0619 24 C19 -4.3003 -4.8837 0.2724 C.2 1 noname -0.0829 25 H1 0.8647 -5.1725 2.0530 H 1 noname 0.0280 26 H2 2.1655 -4.0196 1.6488 H 1 noname 0.0280 27 H3 -0.5162 -4.1456 0.3580 H 1 noname 0.0506 28 H4 0.3441 -2.2550 2.5426 H 1 noname 0.0267 29 H5 1.6176 -2.9779 3.5306 H 1 noname 0.0267 30 H6 -1.2285 -4.0229 3.3767 H 1 noname 0.0264 31 H7 0.0919 -4.7165 4.3481 H 1 noname 0.0264 32 H8 -1.3335 -3.2228 5.7213 H 1 noname 0.0230 33 H9 -1.0036 -1.8788 4.6018 H 1 noname 0.0230 34 H10 0.3168 -2.5724 5.5733 H 1 noname 0.0230 35 H11 -1.7580 -1.0718 1.1827 H 1 noname 0.1486 36 H12 -1.8805 -0.0131 -1.8506 H 1 noname 0.0639 37 H13 1.7654 0.2616 0.2650 H 1 noname 0.0639 38 H14 -1.3422 2.0106 -3.0032 H 1 noname 0.0623 39 H15 2.3765 2.1650 -1.0540 H 1 noname 0.0623 40 H16 -2.0454 -3.1569 2.0209 H 1 noname 0.0639 41 H17 -3.8966 -2.0182 -1.5445 H 1 noname 0.0639 42 H18 0.8472 3.0268 -2.7366 H 1 noname 0.0622 43 H19 -3.1593 -5.2831 2.0037 H 1 noname 0.0623 44 H20 -5.3207 -4.0326 -1.3924 H 1 noname 0.0623 45 H21 -4.8313 -5.7635 0.2917 H 1 noname 0.0622 46 H22 0.7978 -5.1662 -2.7217 H 1 noname 0.2213 @BOND 1 1 10 2 2 2 11 1 3 2 46 1 4 3 11 2 5 4 5 1 6 4 10 1 7 4 13 1 8 5 14 1 9 5 35 1 10 7 6 1 11 6 8 1 12 6 25 1 13 6 26 1 14 7 10 1 15 7 11 1 16 7 27 1 17 8 9 1 18 8 28 1 19 8 29 1 20 9 12 1 21 9 30 1 22 9 31 1 23 12 32 1 24 12 33 1 25 12 34 1 26 13 15 2 27 13 16 1 28 14 19 2 29 14 20 1 30 15 17 1 31 15 36 1 32 16 18 2 33 16 37 1 34 17 21 2 35 17 38 1 36 18 21 1 37 18 39 1 38 19 22 1 39 19 40 1 40 20 23 2 41 20 41 1 42 21 42 1 43 22 24 2 44 22 43 1 45 23 24 1 46 23 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1