@MOLECULE 91864519 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7702 -1.1163 -0.2830 O.2 1 noname -0.2921 2 O2 2.1343 -0.0431 4.1523 O.3 1 noname -0.2665 3 O3 0.4932 2.1235 4.7326 O.3 1 noname -0.2738 4 N1 1.1978 -3.0316 0.5380 N.3 1 noname -0.3076 5 C1 -0.0357 -2.5449 -0.0920 C.3 1 noname 0.0680 6 C2 -0.7502 -1.3412 0.4038 C.2 1 noname 0.0993 7 C3 -0.4262 -0.4646 1.5074 C.2 1 noname -0.0220 8 C4 -1.0259 -3.7024 -0.2362 C.3 1 noname -0.0423 9 C5 1.6659 -4.2251 -0.1648 C.3 1 noname -0.0070 10 C6 0.7130 -0.6411 2.3442 C.2 1 noname 0.0204 11 C7 -1.2691 0.6548 1.8116 C.2 1 noname -0.0190 12 C8 2.9514 -4.7323 0.4917 C.3 1 noname -0.0527 13 C9 1.0266 0.2093 3.4140 C.2 1 noname 0.0368 14 C10 -0.9699 1.5257 2.8880 C.2 1 noname -0.0105 15 C11 0.1738 1.3017 3.6843 C.2 1 noname 0.0431 16 C12 1.7975 -0.8999 5.2334 C.3 1 noname 0.0424 17 H1 0.1926 -2.3258 -1.1350 H 1 noname 0.0547 18 H2 1.9146 -2.3048 0.4899 H 1 noname 0.1229 19 H3 -1.9417 -3.3410 -0.7039 H 1 noname 0.0251 20 H4 -1.2566 -4.1079 0.7489 H 1 noname 0.0251 21 H5 -0.5847 -4.4828 -0.8562 H 1 noname 0.0251 22 H6 0.9013 -5.0003 -0.1135 H 1 noname 0.0425 23 H7 1.8636 -3.9782 -1.2080 H 1 noname 0.0425 24 H8 1.3716 -1.3999 2.2146 H 1 noname 0.0658 25 H9 -2.1261 0.8608 1.2504 H 1 noname 0.0631 26 H10 3.3004 -5.6221 -0.0323 H 1 noname 0.0243 27 H11 2.7536 -4.9791 1.5348 H 1 noname 0.0243 28 H12 3.7159 -3.9571 0.4404 H 1 noname 0.0243 29 H13 -1.5941 2.3268 3.0872 H 1 noname 0.0651 30 H14 -0.1774 2.8342 4.8067 H 1 noname 0.2183 31 H15 2.6886 -1.1029 5.8274 H 1 noname 0.0535 32 H16 1.0461 -0.4177 5.8587 H 1 noname 0.0535 33 H17 1.3992 -1.8369 4.8440 H 1 noname 0.0535 @BOND 1 1 6 2 2 2 13 1 3 2 16 1 4 3 15 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 14 2 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1 28 13 15 2 29 14 15 1 30 14 29 1 31 16 31 1 32 16 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1