@MOLECULE DB01394 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.0781 1.9260 -1.6591 O.2 1 noname -0.2873 2 C1 1.0286 1.1704 -0.6646 C.2 1 noname 0.0945 3 C2 1.1315 1.7775 0.5920 C.2 1 noname 0.0315 4 C3 0.8754 -0.2007 -0.9215 C.2 1 noname 0.0494 5 O2 1.2758 3.1197 0.5889 O.3 1 noname -0.2635 6 C4 1.1038 1.1692 1.8492 C.2 1 noname 0.0070 7 C5 0.7719 -1.3334 -0.0623 C.2 1 noname -0.0002 8 C6 2.6569 3.4473 0.5479 C.3 1 noname 0.0425 9 C7 0.9495 -0.1837 2.1659 C.2 1 noname -0.0219 10 C8 0.7977 -1.3772 1.3849 C.2 1 noname -0.0148 11 C9 0.6292 -2.5201 -0.9524 C.3 1 noname 0.0402 12 C10 0.6121 -2.6333 2.1659 C.2 1 noname -0.0118 13 N1 1.7309 -3.4942 -0.8642 N.3 1 noname -0.0763 14 C11 -0.7229 -3.2417 -0.8331 C.3 1 noname -0.0290 15 C12 1.2569 -2.8289 3.4556 C.2 1 noname 0.0453 16 C13 -0.2685 -3.7204 1.7462 C.2 1 noname -0.0362 17 C14 2.7977 -3.3736 -1.6661 C.2 1 noname 0.0377 18 C15 -1.1257 -3.8090 0.5425 C.3 1 noname -0.0252 19 O3 2.1318 -1.9016 3.8995 O.3 1 noname -0.2622 20 C16 0.9913 -3.9677 4.2596 C.2 1 noname 0.0524 21 C17 -0.5437 -4.8628 2.5606 C.2 1 noname -0.0265 22 O4 3.7324 -4.2001 -1.5912 O.2 1 noname -0.2975 23 C18 2.8681 -2.2769 -2.6273 C.3 1 noname 0.0095 24 C19 3.4391 -2.2332 3.4553 C.3 1 noname 0.0424 25 O5 1.5943 -4.0845 5.4618 O.3 1 noname -0.2569 26 C20 0.1077 -4.9822 3.8260 C.2 1 noname 0.0336 27 C21 0.7832 -3.4807 6.4588 C.3 1 noname 0.0425 28 O6 -0.1198 -6.0607 4.6055 O.3 1 noname -0.2657 29 C22 0.8210 -7.0774 4.2932 C.3 1 noname 0.0424 30 H1 0.8280 -0.4281 -1.9864 H 1 noname 0.0668 31 H2 1.2182 1.8420 2.6992 H 1 noname 0.0651 32 H3 3.0391 3.5379 1.5647 H 1 noname 0.0535 33 H4 3.2012 2.6617 0.0238 H 1 noname 0.0535 34 H5 2.7905 4.3936 0.0238 H 1 noname 0.0535 35 H6 0.9470 -0.3404 3.2445 H 1 noname 0.0630 36 H7 0.7259 -2.0635 -1.9374 H 1 noname 0.0520 37 H8 1.7559 -4.2775 -0.2271 H 1 noname 0.1316 38 H9 -1.4677 -2.4762 -1.0506 H 1 noname 0.0289 39 H10 -0.6320 -4.1135 -1.4810 H 1 noname 0.0289 40 H11 -2.0049 -3.2332 0.8315 H 1 noname 0.0317 41 H12 -1.2064 -4.8844 0.3844 H 1 noname 0.0317 42 H13 -1.2392 -5.6307 2.2221 H 1 noname 0.0654 43 H14 2.9290 -1.3288 -2.0930 H 1 noname 0.0324 44 H15 3.7521 -2.3986 -3.2533 H 1 noname 0.0324 45 H16 1.9758 -2.2845 -3.2533 H 1 noname 0.0324 46 H17 4.0852 -2.3971 4.3177 H 1 noname 0.0535 47 H18 3.3989 -3.1412 2.8536 H 1 noname 0.0535 48 H19 3.8366 -1.4159 2.8536 H 1 noname 0.0535 49 H20 1.1544 -3.7570 7.4457 H 1 noname 0.0535 50 H21 0.8176 -2.3969 6.3480 H 1 noname 0.0535 51 H22 -0.2452 -3.8247 6.3480 H 1 noname 0.0535 52 H23 1.2152 -7.5035 5.2158 H 1 noname 0.0535 53 H24 0.3317 -7.8591 3.7121 H 1 noname 0.0535 54 H25 1.6382 -6.6502 3.7121 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 9 10 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 2 22 16 18 1 23 17 22 2 24 17 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 26 1 29 25 27 1 30 26 28 1 31 28 29 1 32 4 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 18 40 1 43 18 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1