@MOLECULE DB07104 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5479 -2.4807 2.9819 O.2 1 noname -0.2761 2 C1 0.2811 -1.6913 2.4732 C.2 1 noname 0.1286 3 N1 -0.1816 -0.9620 1.4219 N.3 1 noname -0.1421 4 C2 1.6329 -1.5398 3.0491 C.3 1 noname 0.0227 5 C3 0.4194 -0.1522 0.5252 C.2 1 noname -0.0333 6 C4 2.5923 -2.6577 2.6143 C.3 1 noname -0.0326 7 C5 1.6002 -0.6109 -0.1430 C.2 1 noname -0.0261 8 C6 -0.2171 1.1025 0.2974 C.2 1 noname -0.0261 9 C7 3.9645 -2.4284 3.2509 C.3 1 noname -0.0072 10 C8 2.2347 0.2928 -1.0328 C.2 1 noname -0.0223 11 C9 0.4078 1.9844 -0.6213 C.2 1 noname -0.0223 12 N2 4.8777 -3.4924 2.8370 N.3 1 noname -0.3304 13 C10 1.6208 1.5769 -1.2773 C.2 1 noname -0.0002 14 O2 2.2747 2.5100 -2.0600 O.3 1 noname -0.2724 15 C11 2.3238 2.0917 -3.4487 C.3 1 noname 0.0784 16 C12 3.2438 2.8644 -4.2736 C.2 1 noname -0.0434 17 C13 2.6117 3.6481 -5.2849 C.2 1 noname -0.0497 18 C14 4.6714 2.8453 -4.1033 C.2 1 noname -0.0497 19 C15 3.4102 4.4703 -6.1326 C.2 1 noname -0.0585 20 C16 5.4784 3.6664 -4.9559 C.2 1 noname -0.0585 21 C17 4.8285 4.4718 -5.9464 C.2 1 noname -0.0611 22 H1 -1.1783 -1.0374 1.2772 H 1 noname 0.1370 23 H2 2.0217 -0.6109 2.6318 H 1 noname 0.0361 24 H3 1.5003 -1.6398 4.1264 H 1 noname 0.0361 25 H4 2.2045 -3.5869 3.0317 H 1 noname 0.0284 26 H5 2.7259 -2.5580 1.5371 H 1 noname 0.0284 27 H6 2.0013 -1.6113 0.0197 H 1 noname 0.0640 28 H7 -1.1425 1.3759 0.8043 H 1 noname 0.0640 29 H8 4.3700 -1.5061 2.8348 H 1 noname 0.0425 30 H9 3.8486 -2.5349 4.3294 H 1 noname 0.0425 31 H10 3.1694 0.0079 -1.5158 H 1 noname 0.0650 32 H11 -0.0369 2.9596 -0.8200 H 1 noname 0.0650 33 H12 4.5294 -4.4296 2.6940 H 1 noname 0.1184 34 H13 5.8569 -3.2903 2.6940 H 1 noname 0.1184 35 H14 2.7175 1.0753 -3.4362 H 1 noname 0.0623 36 H15 1.3293 2.2860 -3.8502 H 1 noname 0.0623 37 H16 1.5292 3.6188 -5.4088 H 1 noname 0.0626 38 H17 5.1341 2.2188 -3.3407 H 1 noname 0.0626 39 H18 2.9469 5.0839 -6.9052 H 1 noname 0.0622 40 H19 6.5635 3.6781 -4.8532 H 1 noname 0.0622 41 H20 5.4380 5.1117 -6.5844 H 1 noname 0.0622 @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 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 15 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1