@MOLECULE DB01530 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.5056 3.8124 -0.7811 O.3 1 noname -0.3930 2 C1 0.0873 2.8115 0.1425 C.3 1 noname 0.0544 3 C2 -0.4512 1.5742 -0.6269 C.3 1 noname -0.0236 4 C3 1.2378 2.4797 1.1408 C.3 1 noname -0.0264 5 C4 0.7325 0.7863 -1.2645 C.3 1 noname -0.0332 6 C5 2.3590 1.5706 0.5347 C.3 1 noname -0.0449 7 C6 1.8562 0.3069 -0.2520 C.3 1 noname -0.0264 8 C7 0.2003 -0.2616 -2.2699 C.3 1 noname -0.0495 9 C8 3.0676 -0.2173 -1.1148 C.3 1 noname -0.0326 10 C9 1.4047 -0.7838 0.7631 C.3 1 noname -0.0591 11 C10 1.2974 -1.1744 -2.8928 C.3 1 noname -0.0496 12 C11 2.7763 -1.0331 -2.4385 C.3 1 noname -0.0346 13 C12 4.4162 -0.7656 -0.5123 C.3 1 noname -0.0490 14 C13 3.7587 -0.2638 -3.3583 C.3 1 noname -0.0303 15 C14 5.6254 -0.6065 -1.5098 C.3 1 noname -0.0448 16 C15 5.2264 -0.5973 -3.0179 C.3 1 noname -0.0034 17 C16 3.9080 -0.4785 -4.8577 C.3 1 noname -0.0471 18 C17 5.8013 0.5610 -3.8348 C.3 1 noname 0.0598 19 C18 5.5012 -1.9541 -3.6695 C.3 1 noname -0.0569 20 C19 5.1054 0.4297 -5.2038 C.3 1 noname -0.0262 21 O2 7.2003 0.3783 -3.9956 O.3 1 noname -0.3924 22 H1 0.8258 4.5785 -0.2994 H 1 noname 0.2104 23 H2 -0.7346 3.2650 0.6965 H 1 noname 0.0600 24 H3 -0.9012 0.9165 0.1168 H 1 noname 0.0296 25 H4 -1.0530 1.9573 -1.4510 H 1 noname 0.0296 26 H5 1.7159 3.4324 1.3686 H 1 noname 0.0293 27 H6 0.7783 1.8960 1.9385 H 1 noname 0.0293 28 H7 1.2958 1.4896 -1.8778 H 1 noname 0.0309 29 H8 2.8668 2.1911 -0.2036 H 1 noname 0.0273 30 H9 2.9098 1.1812 1.3909 H 1 noname 0.0273 31 H10 -0.4428 -0.9233 -1.6896 H 1 noname 0.0270 32 H11 -0.2144 0.3125 -3.0985 H 1 noname 0.0270 33 H12 3.2616 0.8404 -1.2931 H 1 noname 0.0311 34 H13 1.5556 -0.4193 1.7791 H 1 noname 0.0236 35 H14 0.3489 -1.0076 0.6104 H 1 noname 0.0236 36 H15 1.9936 -1.6883 0.6104 H 1 noname 0.0236 37 H16 1.0162 -2.1836 -2.5920 H 1 noname 0.0270 38 H17 1.3107 -0.9041 -3.9486 H 1 noname 0.0270 39 H18 2.9297 -2.1116 -2.4009 H 1 noname 0.0309 40 H19 4.6449 -0.1330 0.3453 H 1 noname 0.0270 41 H20 4.2741 -1.8377 -0.3762 H 1 noname 0.0270 42 H21 3.2919 0.7054 -3.1823 H 1 noname 0.0312 43 H22 6.0453 0.3801 -1.3140 H 1 noname 0.0273 44 H23 6.2403 -1.4967 -1.3770 H 1 noname 0.0273 45 H24 4.2019 -1.5150 -5.0233 H 1 noname 0.0270 46 H25 3.0194 -0.0792 -5.3466 H 1 noname 0.0270 47 H26 5.7162 1.5391 -3.3613 H 1 noname 0.0605 48 H27 5.6534 -2.7052 -2.8945 H 1 noname 0.0237 49 H28 4.6508 -2.2384 -4.2892 H 1 noname 0.0237 50 H29 6.3953 -1.8850 -4.2892 H 1 noname 0.0237 51 H30 5.7681 -0.1152 -5.8761 H 1 noname 0.0293 52 H31 4.7231 1.4093 -5.4910 H 1 noname 0.0293 53 H32 7.6172 0.3238 -3.1325 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 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 1 24 18 20 1 25 1 22 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 @SUBSTRUCTURE 1 noname 1