@MOLECULE 121488130 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1657 -1.7869 -0.3324 O.3 1 noname -0.2198 2 O2 -0.5961 -0.3694 0.9710 O.2 1 noname -0.2492 3 O3 -3.9522 2.1250 -5.3667 O.3 1 noname -0.2256 4 O4 -3.3823 0.4402 -6.2478 O.2 1 noname -0.2566 5 N1 2.0220 -0.3014 -0.0752 N.3 1 noname -0.0140 6 N2 1.9573 0.8292 -1.9808 N.2 1 noname -0.2155 7 N3 -0.1986 -1.0571 0.1187 N.2 1 noname -0.1945 8 N4 -3.6550 0.9049 -5.2149 N.2 1 noname -0.2067 9 C1 0.7336 0.2782 -1.8014 C.2 1 noname 0.0712 10 C2 0.7811 -0.4062 -0.5711 C.2 1 noname -0.0034 11 C3 -0.3717 0.4450 -2.6805 C.2 1 noname -0.0289 12 C4 2.7165 0.4546 -0.9364 C.2 1 noname -0.0452 13 C5 -0.5151 1.6399 -3.4213 C.2 1 noname -0.0101 14 C6 -1.3300 -0.5761 -2.9185 C.2 1 noname -0.0101 15 C7 2.5007 -0.8898 1.1415 C.3 1 noname -0.0490 16 C8 -1.6118 1.7975 -4.2864 C.2 1 noname 0.0001 17 C9 -2.4936 -0.3844 -3.6591 C.2 1 noname 0.0001 18 C10 -2.6081 0.8003 -4.3884 C.2 1 noname 0.0335 19 H1 3.6869 0.7130 -0.8143 H 1 noname 0.1016 20 H2 0.1960 2.3823 -3.3537 H 1 noname 0.0630 21 H3 -1.2041 -1.5364 -2.6471 H 1 noname 0.0630 22 H4 3.3266 -1.5651 0.9181 H 1 noname 0.0437 23 H5 1.6941 -1.4473 1.6174 H 1 noname 0.0437 24 H6 2.8454 -0.1042 1.8139 H 1 noname 0.0437 25 H7 -1.6961 2.6377 -4.8446 H 1 noname 0.0656 26 H8 -3.1777 -1.1591 -3.6918 H 1 noname 0.0656 27 H9 -1.5237 -2.3397 0.3933 H 1 noname 0.2598 28 H10 -4.7191 2.2016 -5.9721 H 1 noname 0.2597 29 H11 0.3042 -1.6511 0.6370 H 1 noname 0.2792 30 H12 -4.3859 0.4490 -4.8513 H 1 noname 0.2774 @BOND 1 1 7 1 2 1 27 1 3 2 7 2 4 3 8 1 5 3 28 1 6 4 8 2 7 5 10 1 8 5 12 1 9 5 15 1 10 6 9 1 11 6 12 2 12 7 10 1 13 7 29 1 14 8 18 1 15 8 30 1 16 9 10 2 17 9 11 1 18 11 13 2 19 11 14 1 20 12 19 1 21 13 16 1 22 13 20 1 23 14 17 2 24 14 21 1 25 15 22 1 26 15 23 1 27 15 24 1 28 16 18 2 29 16 25 1 30 17 18 1 31 17 26 1 @SUBSTRUCTURE 1 noname 1