@MOLECULE DB01297 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -7.1416 5.0040 -0.6462 O.2 1 noname -0.2773 2 C1 -5.9100 4.9229 -0.4488 C.2 1 noname 0.1269 3 N1 -5.1167 5.9663 -0.7274 N.3 1 noname -0.1428 4 C2 -5.3358 3.6914 0.0852 C.3 1 noname 0.0098 5 C3 -3.7964 5.8795 -0.5158 C.2 1 noname -0.0335 6 C4 -3.1551 4.6507 -0.6206 C.2 1 noname -0.0262 7 C5 -3.0681 7.0181 -0.1914 C.2 1 noname -0.0262 8 C6 -1.7855 4.5606 -0.4011 C.2 1 noname -0.0226 9 C7 -1.6985 6.9280 0.0281 C.2 1 noname -0.0226 10 C8 -1.0572 5.6992 -0.0767 C.2 1 noname -0.0004 11 O2 0.2730 5.6117 0.1364 O.3 1 noname -0.2738 12 C9 0.9628 5.8085 -1.0891 C.3 1 noname 0.0806 13 C10 2.4703 5.7093 -0.8475 C.3 1 noname 0.0904 14 O3 3.1601 5.9062 -2.0730 O.3 1 noname -0.3892 15 C11 2.8976 6.7821 0.1563 C.3 1 noname 0.0239 16 N2 4.3382 6.6873 0.3872 N.3 1 noname -0.3118 17 C12 4.7465 7.7123 1.3463 C.3 1 noname 0.0012 18 C13 6.2540 7.6131 1.5880 C.3 1 noname -0.0500 19 C14 4.4094 9.0964 0.7880 C.3 1 noname -0.0500 20 H1 -5.5139 6.8183 -1.0968 H 1 noname 0.1370 21 H2 -5.3517 3.7256 1.1746 H 1 noname 0.0324 22 H3 -5.9200 2.8385 -0.2601 H 1 noname 0.0324 23 H4 -4.3068 3.5907 -0.2601 H 1 noname 0.0324 24 H5 -3.7262 3.7578 -0.8750 H 1 noname 0.0640 25 H6 -3.5710 7.9816 -0.1091 H 1 noname 0.0640 26 H7 -1.2826 3.5970 -0.4834 H 1 noname 0.0650 27 H8 -1.1274 7.8208 0.2825 H 1 noname 0.0650 28 H9 0.6673 4.9749 -1.7262 H 1 noname 0.0599 29 H10 0.7356 6.8313 -1.3896 H 1 noname 0.0599 30 H11 2.7546 4.7126 -0.5100 H 1 noname 0.0638 31 H12 3.3770 5.0542 -2.4585 H 1 noname 0.2106 32 H13 2.7316 7.7533 -0.3098 H 1 noname 0.0455 33 H14 2.4247 6.5472 1.1099 H 1 noname 0.0455 34 H15 4.9557 6.0173 -0.0485 H 1 noname 0.1225 35 H16 4.1958 7.5246 2.2681 H 1 noname 0.0459 36 H17 6.4501 7.6002 2.6601 H 1 noname 0.0246 37 H18 6.6345 6.6962 1.1380 H 1 noname 0.0246 38 H19 6.7514 8.4723 1.1380 H 1 noname 0.0246 39 H20 4.2407 9.7894 1.6123 H 1 noname 0.0246 40 H21 5.2385 9.4534 0.1771 H 1 noname 0.0246 41 H22 3.5091 9.0323 0.1771 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 19 41 1 @SUBSTRUCTURE 1 noname 1