@MOLECULE DB03016 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.3202 4.0220 -0.0145 O.3 1 noname -0.2723 2 C1 3.3177 3.1126 -0.0327 C.2 1 noname 0.0512 3 C2 3.0439 1.7120 -0.0328 C.2 1 noname 0.0562 4 C3 4.6826 3.5134 -0.0527 C.2 1 noname -0.0060 5 N1 4.0699 0.7809 -0.0502 N.2 1 noname -0.2272 6 C4 1.7240 1.2728 -0.0152 C.2 1 noname -0.0101 7 C5 5.7256 2.5368 -0.0713 C.2 1 noname -0.0196 8 C6 5.4017 1.1423 -0.0697 C.2 1 noname -0.0112 9 N2 1.3488 -0.0172 -0.0154 N.2 1 noname -0.2083 10 N3 0.6636 2.1049 0.0124 N.3 1 noname -0.0111 11 C7 0.0093 -0.0121 0.0113 C.2 1 noname 0.0145 12 C8 -0.4188 1.3288 0.0644 C.2 1 noname -0.0409 13 C9 -0.9100 -1.1013 0.0168 C.2 1 noname -0.0026 14 C10 -1.7927 1.6847 0.1862 C.2 1 noname -0.0109 15 C11 -2.2945 -0.7611 0.1124 C.2 1 noname -0.0212 16 C12 -2.7254 0.6031 0.2094 C.2 1 noname -0.0127 17 C13 -4.0531 0.8735 0.3263 C.2 1 noname -0.0746 18 N4 -4.8985 -0.0808 0.3486 N.2 1 noname -0.2743 19 N5 -4.4635 2.1143 0.4160 N.3 1 noname -0.1372 20 H1 2.0928 4.2293 0.8949 H 1 noname 0.2182 21 H2 4.9305 4.5749 -0.0539 H 1 noname 0.0651 22 H3 6.7679 2.8554 -0.0866 H 1 noname 0.0639 23 H4 6.1627 0.3621 -0.0833 H 1 noname 0.0839 24 H5 0.6773 3.1147 -0.0028 H 1 noname 0.1544 25 H6 -0.5732 -2.1359 -0.0484 H 1 noname 0.0646 26 H7 -2.1119 2.7245 0.2575 H 1 noname 0.0650 27 H8 -3.0374 -1.5588 0.1113 H 1 noname 0.0630 28 H9 -5.1107 -0.3203 1.3066 H 1 noname 0.1888 29 H10 -3.7912 2.8673 0.4506 H 1 noname 0.1257 30 H11 -5.4521 2.3180 0.4506 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 12 2 15 12 14 1 16 13 15 2 17 14 16 2 18 15 16 1 19 16 17 1 20 17 18 2 21 17 19 1 22 1 20 1 23 4 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 18 28 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1