@MOLECULE DB07373 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.2125 4.0582 1.9138 O.2 1 noname -0.3034 2 C1 2.2412 3.0176 1.2218 C.2 1 noname 0.0640 3 C2 1.9965 3.0027 -0.2139 C.2 1 noname 0.0214 4 C3 2.5219 1.7015 1.7685 C.2 1 noname 0.0163 5 C4 2.0071 1.8968 -0.9747 C.2 1 noname -0.0295 6 C5 2.5498 0.5813 1.0270 C.2 1 noname -0.0395 7 C6 2.3013 0.5372 -0.4141 C.3 1 noname 0.0103 8 C7 1.8161 2.0934 -2.4059 C.3 1 noname -0.0304 9 C8 3.5763 -0.0181 -1.1380 C.3 1 noname -0.0255 10 C9 1.1306 -0.4500 -0.5873 C.3 1 noname -0.0520 11 C10 3.0001 1.5407 -3.2260 C.3 1 noname -0.0460 12 C11 3.9092 0.4424 -2.6058 C.3 1 noname -0.0333 13 C12 4.2523 -1.3958 -0.8199 C.3 1 noname -0.0481 14 C13 5.4082 0.8445 -2.4545 C.3 1 noname -0.0255 15 C14 5.7928 -1.3195 -1.0237 C.3 1 noname -0.0403 16 C15 6.3616 -0.2991 -2.0793 C.3 1 noname 0.0293 17 C16 6.2842 1.6002 -3.4564 C.3 1 noname -0.0423 18 C17 7.4644 0.6393 -1.5408 C.2 1 noname 0.1370 19 C18 6.7495 -0.9821 -3.3923 C.3 1 noname -0.0524 20 C19 7.5888 1.7211 -2.6317 C.3 1 noname 0.0069 21 O2 8.1052 0.5438 -0.4718 O.2 1 noname -0.2972 22 H1 1.7837 3.9118 -0.7763 H 1 noname 0.0663 23 H2 2.7296 1.5407 2.8264 H 1 noname 0.0660 24 H3 2.7791 -0.3120 1.6079 H 1 noname 0.0586 25 H4 0.9393 1.4984 -2.6616 H 1 noname 0.0313 26 H5 1.8012 3.1742 -2.5465 H 1 noname 0.0313 27 H6 4.0447 0.6193 -0.3880 H 1 noname 0.0317 28 H7 0.7662 -0.7572 0.3930 H 1 noname 0.0242 29 H8 0.3250 0.0349 -1.1388 H 1 noname 0.0242 30 H9 1.4724 -1.3259 -1.1388 H 1 noname 0.0242 31 H10 2.5346 1.0628 -4.0879 H 1 noname 0.0273 32 H11 3.6572 2.3988 -3.3675 H 1 noname 0.0273 33 H12 3.7181 -0.3314 -3.3493 H 1 noname 0.0309 34 H13 4.0926 -1.5832 0.2419 H 1 noname 0.0270 35 H14 3.8799 -2.1037 -1.5604 H 1 noname 0.0270 36 H15 5.0967 1.5885 -1.7213 H 1 noname 0.0316 37 H16 6.1796 -0.9788 -0.0633 H 1 noname 0.0277 38 H17 6.0678 -2.3033 -1.4040 H 1 noname 0.0277 39 H18 6.4673 0.9541 -4.3150 H 1 noname 0.0274 40 H19 5.8652 2.5957 -3.6031 H 1 noname 0.0274 41 H20 6.7116 -2.0639 -3.2641 H 1 noname 0.0240 42 H21 6.0531 -0.6845 -4.1762 H 1 noname 0.0240 43 H22 7.7601 -0.6845 -3.6719 H 1 noname 0.0240 44 H23 8.4204 1.4444 -3.2796 H 1 noname 0.0346 45 H24 7.5828 2.6926 -2.1374 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 4 23 1 27 6 24 1 28 8 25 1 29 8 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 @SUBSTRUCTURE 1 noname 1