@MOLECULE DB01353 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9689 -1.2808 0.0605 O.2 1 noname -0.2799 2 C1 -0.2438 -0.2634 0.0227 C.2 1 noname 0.0379 3 N1 -0.8080 1.1119 -0.1199 N.3 1 noname 0.0838 4 N2 1.2447 -0.3421 0.1172 N.3 1 noname 0.0838 5 C2 0.1153 2.0628 -0.7880 C.2 1 noname 0.0927 6 C3 1.8638 0.8728 0.7029 C.2 1 noname 0.0927 7 O2 -0.1856 2.7011 -1.8197 O.2 1 noname -0.2832 8 C4 1.5052 2.1881 -0.0727 C.3 1 noname 0.1177 9 O3 2.5984 0.8501 1.7141 O.2 1 noname -0.2832 10 C5 2.5894 2.4789 -1.1123 C.3 1 noname -0.0308 11 C6 1.5999 3.4339 0.8105 C.3 1 noname -0.0336 12 C7 2.6403 1.3368 -2.1292 C.3 1 noname -0.0521 13 C8 0.5180 3.3766 1.8908 C.3 1 noname -0.0639 14 C9 3.7245 1.6276 -3.1688 C.3 1 noname -0.0561 15 C10 3.7754 0.4855 -4.1857 C.3 1 noname -0.0654 16 H1 -1.7276 1.3742 0.2050 H 1 noname 0.1414 17 H2 1.7820 -1.1416 -0.1864 H 1 noname 0.1414 18 H3 2.2739 3.3698 -1.6553 H 1 noname 0.0282 19 H4 3.5425 2.4720 -0.5834 H 1 noname 0.0282 20 H5 2.5601 3.3835 1.3238 H 1 noname 0.0279 21 H6 1.3656 4.2883 0.1755 H 1 noname 0.0279 22 H7 2.9558 0.4459 -1.5862 H 1 noname 0.0267 23 H8 1.6873 1.3437 -2.6581 H 1 noname 0.0267 24 H9 0.9857 3.4014 2.8751 H 1 noname 0.0231 25 H10 -0.1483 4.2326 1.7835 H 1 noname 0.0231 26 H11 -0.0542 2.4551 1.7835 H 1 noname 0.0231 27 H12 3.4090 2.5185 -3.7118 H 1 noname 0.0264 28 H13 4.6776 1.6206 -2.6399 H 1 noname 0.0264 29 H14 3.8179 -0.4680 -3.6593 H 1 noname 0.0230 30 H15 2.8832 0.5158 -4.8111 H 1 noname 0.0230 31 H16 4.6614 0.5951 -4.8111 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 8 1 10 8 10 1 11 8 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 14 15 1 16 3 16 1 17 4 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1