@MOLECULE DB00866 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6128 -2.5201 -0.8392 O.3 1 noname -0.2717 2 C1 -3.2640 -2.4931 -2.0214 C.2 1 noname 0.0052 3 C2 -3.3237 -1.7399 0.1108 C.3 1 noname 0.0806 4 C3 -2.9678 -1.5073 -2.9556 C.2 1 noname -0.0226 5 C4 -4.2306 -3.4509 -2.3045 C.2 1 noname -0.0290 6 C5 -2.5856 -1.7706 1.4506 C.3 1 noname 0.0904 7 C6 -3.6383 -1.4795 -4.1729 C.2 1 noname -0.0463 8 C7 -1.9525 -0.5012 -2.6583 C.3 1 noname -0.0074 9 C8 -4.9011 -3.4231 -3.5217 C.2 1 noname -0.0517 10 O2 -3.2966 -0.9904 2.4006 O.3 1 noname -0.3892 11 C9 -2.4889 -3.2147 1.9467 C.3 1 noname 0.0239 12 C10 -4.6050 -2.4374 -4.4560 C.2 1 noname -0.0709 13 C11 -0.6752 -0.9679 -3.1004 C.2 1 noname -0.0926 14 N1 -1.7836 -3.2439 3.2270 N.3 1 noname -0.3118 15 C12 0.3169 -1.1174 -2.2273 C.2 1 noname -0.0973 16 C13 -1.6912 -4.6239 3.7010 C.3 1 noname 0.0012 17 C14 -0.9531 -4.6545 5.0409 C.3 1 noname -0.0500 18 C15 -3.0984 -5.1968 3.8807 C.3 1 noname -0.0500 19 H1 -3.2916 -0.7188 -0.2692 H 1 noname 0.0599 20 H2 -4.2818 -2.2429 0.2415 H 1 noname 0.0599 21 H3 -4.4629 -4.2239 -1.5719 H 1 noname 0.0650 22 H4 -1.6010 -1.3094 1.3734 H 1 noname 0.0638 23 H5 -3.4061 -0.7065 -4.9055 H 1 noname 0.0626 24 H6 -2.1849 0.3772 -3.2604 H 1 noname 0.0360 25 H7 -1.8913 -0.4176 -1.5733 H 1 noname 0.0360 26 H8 -5.6592 -4.1743 -3.7437 H 1 noname 0.0623 27 H9 -3.0490 -1.2621 3.2874 H 1 noname 0.2106 28 H10 -3.5018 -3.5597 2.1540 H 1 noname 0.0455 29 H11 -1.8596 -3.7620 1.2448 H 1 noname 0.0455 30 H12 -5.1308 -2.4156 -5.4105 H 1 noname 0.0622 31 H13 -0.4502 -1.2179 -4.1373 H 1 noname 0.0573 32 H14 -1.4170 -2.4359 3.7094 H 1 noname 0.1225 33 H15 0.5827 -2.1122 -1.8695 H 1 noname 0.0534 34 H16 0.8641 -0.2453 -1.8695 H 1 noname 0.0534 35 H17 -1.1409 -5.1848 2.9456 H 1 noname 0.0459 36 H18 -0.7878 -5.6892 5.3410 H 1 noname 0.0246 37 H19 0.0067 -4.1481 4.9387 H 1 noname 0.0246 38 H20 -1.5524 -4.1481 5.7975 H 1 noname 0.0246 39 H21 -3.3208 -5.2873 4.9439 H 1 noname 0.0246 40 H22 -3.8241 -4.5313 3.4131 H 1 noname 0.0246 41 H23 -3.1529 -6.1799 3.4131 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 12 1 14 11 14 1 15 13 15 2 16 14 16 1 17 16 17 1 18 16 18 1 19 3 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 noname 1