@MOLECULE 76964486 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6166 -0.2277 3.6348 O.3 1 noname -0.2013 2 O2 0.3172 -3.2465 -2.6009 O.3 1 noname -0.1382 3 O3 -3.7270 -0.5250 -2.4574 O.3 1 noname -0.1382 4 O4 -2.0462 -2.3830 -3.9132 O.3 1 noname -0.1300 5 O5 0.9219 -2.5938 1.6615 O.2 1 noname -0.2911 6 O6 0.8881 -0.7661 7.6315 O.3 1 noname -0.1465 7 O7 2.1175 -4.5826 -2.7898 O.2 1 noname -0.2507 8 O8 -5.6723 0.6137 -2.5600 O.2 1 noname -0.2507 9 O9 -1.8963 -3.5187 -5.8504 O.2 1 noname -0.2505 10 O10 0.7742 0.3904 9.5155 O.2 1 noname -0.2510 11 C1 -1.0572 -1.3077 1.5509 C.2 1 noname 0.0511 12 C2 -1.3593 -1.5441 0.1667 C.2 1 noname -0.0153 13 C3 0.2595 -1.7329 3.6139 C.2 1 noname 0.0133 14 C4 0.0413 -1.9022 2.2361 C.2 1 noname 0.0886 15 C5 -0.6222 -0.8681 4.2934 C.2 1 noname 0.0543 16 C6 -2.2239 -0.7243 -0.5942 C.2 1 noname 0.0138 17 C7 -0.7679 -2.6308 -0.5238 C.2 1 noname 0.0138 18 C8 -1.8536 -0.4200 2.3212 C.2 1 noname 0.0185 19 C9 -0.7132 -2.6275 -1.9237 C.2 1 noname 0.0620 20 C10 -2.5843 -1.0642 -1.9140 C.2 1 noname 0.0620 21 C11 -1.7753 -2.0087 -2.6119 C.2 1 noname 0.0899 22 C12 1.2934 -2.3772 4.3448 C.2 1 noname 0.0040 23 C13 -0.4929 -0.6342 5.6575 C.2 1 noname 0.0284 24 C14 0.6044 -1.1638 6.3589 C.2 1 noname 0.0335 25 C15 1.4593 -2.0838 5.7068 C.2 1 noname -0.0138 26 C16 1.5855 -3.6255 -2.1955 C.2 1 noname 0.1583 27 C17 -4.9066 -0.0848 -1.8732 C.2 1 noname 0.1583 28 C18 -1.8655 -3.5633 -4.6024 C.2 1 noname 0.1599 29 C19 0.6094 0.4151 8.2832 C.2 1 noname 0.1565 30 C20 2.4210 -2.9430 -1.1779 C.3 1 noname 0.0224 31 C21 -5.4343 -0.4596 -0.5407 C.3 1 noname 0.0224 32 C22 -1.7638 -4.9052 -4.0109 C.3 1 noname 0.0224 33 C23 0.2837 1.7266 7.6776 C.3 1 noname 0.0224 34 H1 -2.6526 0.1090 -0.1939 H 1 noname 0.0657 35 H2 -0.3202 -3.4275 -0.0709 H 1 noname 0.0657 36 H3 -2.6387 0.1227 1.9758 H 1 noname 0.0908 37 H4 1.9316 -3.0369 3.8893 H 1 noname 0.0632 38 H5 -1.1938 -0.0600 6.1171 H 1 noname 0.0678 39 H6 2.2276 -2.5218 6.2158 H 1 noname 0.0650 40 H7 1.9402 -2.0128 -0.8230 H 1 noname 0.0336 41 H8 2.5844 -3.6126 -0.3335 H 1 noname 0.0336 42 H9 3.4116 -2.7616 -1.5949 H 1 noname 0.0336 43 H10 -5.5914 -1.5376 -0.5023 H 1 noname 0.0336 44 H11 -6.3812 0.0519 -0.3679 H 1 noname 0.0336 45 H12 -4.7187 -0.1691 0.2284 H 1 noname 0.0336 46 H13 -2.6784 -5.1308 -3.4624 H 1 noname 0.0336 47 H14 -0.9139 -4.9384 -3.3292 H 1 noname 0.0336 48 H15 -1.6238 -5.6415 -4.8023 H 1 noname 0.0336 49 H16 -0.7052 2.0440 8.0084 H 1 noname 0.0336 50 H17 0.2921 1.6373 6.5913 H 1 noname 0.0336 51 H18 1.0245 2.4638 7.9873 H 1 noname 0.0336 @BOND 1 1 15 1 2 1 18 1 3 2 19 1 4 2 26 1 5 3 20 1 6 3 27 1 7 4 21 1 8 4 28 1 9 5 14 2 10 6 24 1 11 6 29 1 12 7 26 2 13 8 27 2 14 9 28 2 15 10 29 2 16 11 12 1 17 11 14 1 18 11 18 2 19 12 16 2 20 12 17 1 21 13 14 1 22 13 15 2 23 13 22 1 24 15 23 1 25 16 20 1 26 16 34 1 27 17 19 2 28 17 35 1 29 18 36 1 30 19 21 1 31 20 21 2 32 22 25 2 33 22 37 1 34 23 24 2 35 23 38 1 36 24 25 1 37 25 39 1 38 26 30 1 39 27 31 1 40 28 32 1 41 29 33 1 42 30 40 1 43 30 41 1 44 30 42 1 45 31 43 1 46 31 44 1 47 31 45 1 48 32 46 1 49 32 47 1 50 32 48 1 51 33 49 1 52 33 50 1 53 33 51 1 @SUBSTRUCTURE 1 noname 1