@MOLECULE 91864520 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7941 -1.1586 -0.4212 O.2 1 noname -0.2921 2 O2 0.0120 2.2129 4.6923 O.3 1 noname -0.2654 3 O3 1.7301 0.0667 4.2850 O.3 1 noname -0.2749 4 N1 1.1320 -3.0037 0.6675 N.3 1 noname -0.3076 5 C1 -0.0561 -2.5513 -0.0668 C.3 1 noname 0.0680 6 C2 -0.8277 -1.3522 0.3478 C.2 1 noname 0.0993 7 C3 -0.6065 -0.4499 1.4560 C.2 1 noname -0.0216 8 C4 -1.0121 -3.7292 -0.2655 C.3 1 noname -0.0423 9 C5 1.6741 -4.2009 0.0270 C.3 1 noname -0.0070 10 C6 0.4661 -0.5901 2.3830 C.2 1 noname 0.0192 11 C7 -1.4896 0.6592 1.6713 C.2 1 noname -0.0193 12 C8 2.9123 -4.6724 0.7922 C.3 1 noname -0.0527 13 C9 0.6799 0.2852 3.4572 C.2 1 noname 0.0370 14 C10 -0.2099 1.3664 3.6384 C.2 1 noname 0.0428 15 C11 -1.2909 1.5549 2.7505 C.2 1 noname -0.0093 16 C12 -0.6846 1.7386 5.8351 C.3 1 noname 0.0424 17 H1 0.2500 -2.3470 -1.0928 H 1 noname 0.0547 18 H2 1.8380 -2.2648 0.6616 H 1 noname 0.1229 19 H3 -1.8941 -3.3933 -0.8107 H 1 noname 0.0251 20 H4 -1.3128 -4.1210 0.7061 H 1 noname 0.0251 21 H5 -0.5103 -4.5125 -0.8337 H 1 noname 0.0251 22 H6 0.9212 -4.9890 0.0333 H 1 noname 0.0425 23 H7 1.9492 -3.9695 -1.0021 H 1 noname 0.0425 24 H8 1.1455 -1.3389 2.3203 H 1 noname 0.0658 25 H9 -2.3031 0.8391 1.0406 H 1 noname 0.0631 26 H10 3.3165 -5.5650 0.3146 H 1 noname 0.0243 27 H11 2.6372 -4.9038 1.8212 H 1 noname 0.0243 28 H12 3.6653 -3.8843 0.7859 H 1 noname 0.0243 29 H13 -1.9424 2.3479 2.8845 H 1 noname 0.0651 30 H14 2.2199 -0.7285 3.9883 H 1 noname 0.2183 31 H15 -0.5081 2.4121 6.6737 H 1 noname 0.0535 32 H16 -1.7523 1.6991 5.6194 H 1 noname 0.0535 33 H17 -0.3282 0.7404 6.0896 H 1 noname 0.0535 @BOND 1 1 6 2 2 2 14 1 3 2 16 1 4 3 13 1 5 3 30 1 6 4 5 1 7 4 9 1 8 4 18 1 9 5 6 1 10 5 8 1 11 5 17 1 12 6 7 1 13 7 10 2 14 7 11 1 15 8 19 1 16 8 20 1 17 8 21 1 18 9 12 1 19 9 22 1 20 9 23 1 21 10 13 1 22 10 24 1 23 11 15 2 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1 28 13 14 2 29 14 15 1 30 15 29 1 31 16 31 1 32 16 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1