@MOLECULE 112500420 34 35 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4690 4.8635 4.6932 O.3 1 noname -0.2441 2 O2 -8.0241 3.9105 6.8200 O.3 1 noname -0.2431 3 O3 -1.8271 2.9877 5.6400 O.2 1 noname -0.2920 4 N1 -2.9353 4.8052 2.7320 N.3 1 noname -0.3074 5 C1 -2.1116 4.0855 3.7073 C.3 1 noname 0.0706 6 C2 -0.8615 4.9083 4.0250 C.3 1 noname -0.0331 7 C3 -2.7040 3.5795 4.9688 C.2 1 noname 0.0999 8 C4 -4.0431 3.6615 5.4883 C.2 1 noname -0.0181 9 C5 -2.1665 5.0165 1.5065 C.3 1 noname -0.0070 10 C6 -1.2758 6.2614 4.6070 C.3 1 noname -0.0634 11 C7 -5.1014 4.3060 4.7915 C.2 1 noname 0.0248 12 C8 -6.4016 4.3295 5.3083 C.2 1 noname 0.0437 13 C9 -4.3748 3.0763 6.7548 C.2 1 noname -0.0157 14 C10 -6.7128 3.7670 6.5342 C.2 1 noname 0.0495 15 C11 -5.6930 3.1353 7.2896 C.2 1 noname -0.0049 16 C12 -3.0264 5.7679 0.4883 C.3 1 noname -0.0527 17 C13 -8.4162 4.8272 5.7730 C.3 1 noname 0.1587 18 H1 -1.6857 3.2117 3.2142 H 1 noname 0.0550 19 H2 -0.2883 5.0659 3.1114 H 1 noname 0.0284 20 H3 -0.2489 4.3731 4.7505 H 1 noname 0.0284 21 H4 -3.2120 5.7090 3.1207 H 1 noname 0.1229 22 H5 -1.8714 4.0526 1.0920 H 1 noname 0.0425 23 H6 -1.2759 5.6027 1.7329 H 1 noname 0.0425 24 H7 -0.3851 6.8476 4.8333 H 1 noname 0.0231 25 H8 -1.8884 6.7967 3.8815 H 1 noname 0.0231 26 H9 -1.8489 6.1038 5.5206 H 1 noname 0.0231 27 H10 -4.9690 4.7680 3.9021 H 1 noname 0.0658 28 H11 -3.6713 2.5894 7.3226 H 1 noname 0.0631 29 H12 -5.8949 2.7188 8.2092 H 1 noname 0.0651 30 H13 -2.4533 5.9255 -0.4254 H 1 noname 0.0243 31 H14 -3.9171 5.1817 0.2619 H 1 noname 0.0243 32 H15 -3.3216 6.7318 0.9028 H 1 noname 0.0243 33 H16 -9.3952 4.5418 5.3880 H 1 noname 0.0892 34 H17 -8.4267 5.8234 6.2153 H 1 noname 0.0892 @BOND 1 1 12 1 2 1 17 1 3 2 14 1 4 2 17 1 5 3 7 2 6 4 5 1 7 4 9 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 18 1 12 6 10 1 13 6 19 1 14 6 20 1 15 7 8 1 16 8 11 2 17 8 13 1 18 9 16 1 19 9 22 1 20 9 23 1 21 10 24 1 22 10 25 1 23 10 26 1 24 11 12 1 25 11 27 1 26 12 14 2 27 13 15 2 28 13 28 1 29 14 15 1 30 15 29 1 31 16 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 @SUBSTRUCTURE 1 noname 1