@MOLECULE DB06927 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.3186 0.3014 0.1456 O.3 1 noname -0.3633 2 C1 -0.0188 0.1163 0.1603 C.2 1 noname 0.0247 3 C2 1.5590 1.6385 0.1507 C.2 1 noname 0.0583 4 C3 -0.7688 -1.0917 0.1718 C.2 1 noname 0.0165 5 C4 -0.6444 1.3825 0.1350 C.2 1 noname 0.0130 6 C5 2.8218 2.2194 0.1465 C.2 1 noname -0.0394 7 C6 0.3544 2.3454 0.1609 C.2 1 noname 0.0037 8 C7 -2.1996 -0.9709 0.1588 C.2 1 noname -0.0008 9 C8 -0.1135 -2.3962 0.1956 C.3 1 noname 0.0628 10 C9 -2.0539 1.5252 0.0315 C.2 1 noname 0.0010 11 C10 3.8854 1.5657 -0.4646 C.2 1 noname -0.0191 12 C11 3.0209 3.4540 0.7533 C.2 1 noname -0.0191 13 C12 -2.8332 0.3189 0.0611 C.2 1 noname 0.0123 14 C13 0.1003 -2.8203 -1.0809 C.1 1 noname 0.0641 15 C14 5.1482 2.1466 -0.4689 C.2 1 noname -0.0228 16 C15 4.2837 4.0349 0.7490 C.2 1 noname -0.0228 17 O2 -4.1795 0.3952 -0.0036 O.3 1 noname -0.2848 18 N1 0.2805 -3.1777 -2.1568 N.1 1 noname -0.1948 19 C16 5.3474 3.3812 0.1379 C.2 1 noname 0.0111 20 O3 6.5738 3.9454 0.1338 O.3 1 noname -0.2848 21 H1 0.2211 3.4269 0.1843 H 1 noname 0.0657 22 H2 -2.8125 -1.8699 0.2240 H 1 noname 0.0654 23 H3 0.8775 -2.2666 0.6306 H 1 noname 0.0475 24 H4 -0.8096 -3.1141 0.6296 H 1 noname 0.0475 25 H5 -2.5133 2.5089 -0.0656 H 1 noname 0.0657 26 H6 3.7293 0.5976 -0.9404 H 1 noname 0.0630 27 H7 2.1868 3.9667 1.2324 H 1 noname 0.0630 28 H8 5.9823 1.6340 -0.9481 H 1 noname 0.0650 29 H9 4.4399 5.0031 1.2248 H 1 noname 0.0650 30 H10 -4.5420 0.4157 0.8851 H 1 noname 0.2181 31 H11 6.8671 4.0803 1.0379 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 2 12 6 12 1 13 8 13 2 14 9 14 1 15 10 13 1 16 11 15 1 17 12 16 2 18 13 17 1 19 14 18 3 20 15 19 2 21 16 19 1 22 19 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1