@MOLECULE DB02789 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -11.3328 1.0457 -1.4877 O.2 1 noname -0.2993 2 C1 -11.0683 -0.1269 -1.8307 C.2 1 noname 0.1329 3 C2 -9.9896 -0.9261 -1.0745 C.3 1 noname 0.0230 4 C3 -11.7816 -0.7392 -2.9478 C.3 1 noname -0.0054 5 C4 -8.5267 -0.3947 -1.0308 C.3 1 noname -0.0197 6 C5 -10.4173 -1.2263 0.3920 C.3 1 noname -0.0427 7 C6 -8.0398 -1.2878 0.1609 C.3 1 noname -0.0318 8 C7 -7.7398 -0.8437 -2.3116 C.3 1 noname -0.0466 9 C8 -8.3543 1.1611 -0.8133 C.3 1 noname -0.0587 10 C9 -9.1373 -1.2406 1.2414 C.3 1 noname -0.0489 11 C10 -6.5157 -1.1095 0.4774 C.3 1 noname -0.0309 12 C11 -6.1873 -0.8878 -2.1446 C.3 1 noname -0.0488 13 C12 -5.7535 -1.6404 -0.8103 C.3 1 noname -0.0288 14 C13 -6.0794 -1.8022 1.7949 C.3 1 noname -0.0313 15 C14 -4.2066 -1.9697 -0.5933 C.3 1 noname -0.0083 16 C15 -4.7484 -2.3762 1.8239 C.2 1 noname -0.0777 17 C16 -3.9011 -2.4536 0.7876 C.2 1 noname -0.0720 18 C17 -3.8526 -3.0687 -1.6664 C.3 1 noname -0.0414 19 C18 -3.3048 -0.7360 -0.8989 C.3 1 noname -0.0556 20 C19 -2.7298 -3.2601 1.0907 C.3 1 noname -0.0052 21 C20 -3.6296 -4.5162 -1.1271 C.3 1 noname -0.0258 22 C21 -2.7947 -4.5562 0.2158 C.3 1 noname 0.0579 23 O2 -1.4770 -5.0080 -0.0593 O.3 1 noname -0.3927 24 H1 -9.9525 -1.8051 -1.7179 H 1 noname 0.0388 25 H2 -11.7271 -1.8245 -2.8625 H 1 noname 0.0310 26 H3 -12.8252 -0.4251 -2.9285 H 1 noname 0.0310 27 H4 -11.3249 -0.4251 -3.8864 H 1 noname 0.0310 28 H5 -11.0203 -0.3861 0.7362 H 1 noname 0.0274 29 H6 -10.8269 -2.2362 0.4138 H 1 noname 0.0274 30 H7 -7.9821 -2.3585 -0.0354 H 1 noname 0.0311 31 H8 -8.0429 -1.8739 -2.4983 H 1 noname 0.0272 32 H9 -7.9314 -0.0751 -3.0604 H 1 noname 0.0272 33 H10 -8.3302 1.3783 0.2545 H 1 noname 0.0236 34 H11 -7.4223 1.4910 -1.2723 H 1 noname 0.0236 35 H12 -9.1914 1.6871 -1.2723 H 1 noname 0.0236 36 H13 -9.0634 -0.2878 1.7656 H 1 noname 0.0270 37 H14 -9.1087 -2.1748 1.8022 H 1 noname 0.0270 38 H15 -6.2738 -0.0682 0.6902 H 1 noname 0.0312 39 H16 -5.8146 -1.4870 -2.9754 H 1 noname 0.0270 40 H17 -5.8693 0.1490 -2.0347 H 1 noname 0.0270 41 H18 -6.1244 -2.6494 -0.9905 H 1 noname 0.0314 42 H19 -6.0429 -1.0241 2.5573 H 1 noname 0.0313 43 H20 -6.7357 -2.6626 1.9253 H 1 noname 0.0313 44 H21 -4.3335 -2.8020 2.7375 H 1 noname 0.0575 45 H22 -4.7282 -3.1380 -2.3119 H 1 noname 0.0276 46 H23 -2.8908 -2.7697 -2.0830 H 1 noname 0.0276 47 H24 -2.9756 -0.2857 0.0376 H 1 noname 0.0239 48 H25 -2.4355 -1.0550 -1.4740 H 1 noname 0.0239 49 H26 -3.8725 -0.0045 -1.4740 H 1 noname 0.0239 50 H27 -1.8714 -2.6715 0.7670 H 1 noname 0.0339 51 H28 -2.8297 -3.5483 2.1371 H 1 noname 0.0339 52 H29 -4.6212 -4.8963 -0.8813 H 1 noname 0.0293 53 H30 -3.0230 -5.0216 -1.8786 H 1 noname 0.0293 54 H31 -3.2618 -5.3102 0.8495 H 1 noname 0.0603 55 H32 -1.0141 -5.1668 0.7666 H 1 noname 0.2104 @BOND 1 1 2 2 2 3 2 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 10 1 12 8 12 1 13 11 13 1 14 11 14 1 15 13 12 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 15 19 1 21 16 17 2 22 17 20 1 23 18 21 1 24 20 22 1 25 21 22 1 26 22 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 @SUBSTRUCTURE 1 noname 1