@MOLECULE 91810662 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.6751 5.6724 0.8314 O.3 1 noname -0.3895 2 O2 1.4342 -3.7594 -1.6051 O.2 1 noname -0.3007 3 C1 2.3300 4.7035 -1.0055 C.3 1 noname -0.0005 4 C2 1.5051 3.8491 0.0455 C.3 1 noname -0.0265 5 C3 1.2028 2.4185 -0.5245 C.3 1 noname -0.0159 6 C4 2.5716 1.5824 -0.5974 C.3 1 noname -0.0253 7 C5 2.6141 5.9581 -0.0832 C.3 1 noname 0.0677 8 C6 3.6058 3.9160 -1.4526 C.3 1 noname -0.0445 9 C7 0.4706 4.8498 0.6141 C.3 1 noname -0.0465 10 C8 3.4224 2.3851 -1.6856 C.3 1 noname -0.0484 11 C9 2.3833 -0.0235 -0.7624 C.3 1 noname -0.0035 12 C10 1.3240 6.1369 0.7658 C.3 1 noname -0.0236 13 C11 1.6201 5.0467 -2.3746 C.3 1 noname -0.0566 14 C12 0.0529 1.7024 -0.0651 C.2 1 noname -0.0724 15 C13 0.9005 -0.3820 -0.9141 C.2 1 noname -0.0290 16 C14 3.0258 7.3339 -0.6646 C.3 1 noname -0.0355 17 C15 2.7185 -0.9398 0.5029 C.3 1 noname -0.0362 18 C16 3.4973 -0.5702 -1.7507 C.3 1 noname -0.0552 19 C17 -0.0781 0.4111 -0.3787 C.2 1 noname -0.0582 20 C18 2.1897 -2.4419 0.4170 C.3 1 noname 0.0110 21 C19 0.4237 -1.6456 -1.0325 C.2 1 noname 0.0292 22 C20 1.3384 -2.7533 -0.8695 C.2 1 noname 0.0958 23 H1 2.0789 3.5986 0.9504 H 1 noname 0.0315 24 H2 0.7994 2.5580 -1.5275 H 1 noname 0.0352 25 H3 3.1158 1.7202 0.3452 H 1 noname 0.0318 26 H4 4.0187 4.3735 -2.3517 H 1 noname 0.0273 27 H5 4.3040 4.0001 -0.6198 H 1 noname 0.0273 28 H6 -0.3144 5.0191 -0.1230 H 1 noname 0.0271 29 H7 0.0086 4.5196 1.5445 H 1 noname 0.0271 30 H8 2.9979 2.2165 -2.6753 H 1 noname 0.0270 31 H9 4.4088 1.9269 -1.7583 H 1 noname 0.0270 32 H10 0.7602 6.9926 0.3942 H 1 noname 0.0296 33 H11 1.6199 6.3060 1.8012 H 1 noname 0.0296 34 H12 2.2956 5.6335 -2.9971 H 1 noname 0.0237 35 H13 0.7142 5.6209 -2.1802 H 1 noname 0.0237 36 H14 1.3606 4.1225 -2.8910 H 1 noname 0.0237 37 H15 -0.6373 2.1585 0.4787 H 1 noname 0.0579 38 H16 2.2788 7.6609 -1.3879 H 1 noname 0.0260 39 H17 3.0943 8.0636 0.1422 H 1 noname 0.0260 40 H18 3.9941 7.2450 -1.1573 H 1 noname 0.0260 41 H19 2.3298 -0.4688 1.4058 H 1 noname 0.0280 42 H20 3.7970 -0.9498 0.6605 H 1 noname 0.0280 43 H21 3.3808 -1.6474 -1.8692 H 1 noname 0.0239 44 H22 3.3924 -0.0845 -2.7208 H 1 noname 0.0239 45 H23 4.4841 -0.3543 -1.3411 H 1 noname 0.0239 46 H24 -0.9586 -0.0086 -0.2095 H 1 noname 0.0622 47 H25 3.8401 6.4567 1.3955 H 1 noname 0.2108 48 H26 1.6021 -2.6716 1.3059 H 1 noname 0.0350 49 H27 2.9934 -3.1602 0.5788 H 1 noname 0.0350 50 H28 -0.5335 -1.8069 -1.2270 H 1 noname 0.0662 @BOND 1 7 1 1 2 1 47 1 3 2 22 2 4 3 4 1 5 3 7 1 6 3 8 1 7 3 13 1 8 4 5 1 9 4 9 1 10 4 23 1 11 5 6 1 12 5 14 1 13 5 24 1 14 6 10 1 15 6 11 1 16 6 25 1 17 7 12 1 18 7 16 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 12 1 23 9 28 1 24 9 29 1 25 10 30 1 26 10 31 1 27 11 15 1 28 11 17 1 29 11 18 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 13 36 1 35 14 19 2 36 14 37 1 37 15 19 1 38 15 21 2 39 16 38 1 40 16 39 1 41 16 40 1 42 17 20 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 20 22 1 50 20 48 1 51 20 49 1 52 21 22 1 53 21 50 1 @SUBSTRUCTURE 1 noname 1