@MOLECULE DB00957 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.5218 -6.7658 -2.8250 O.2 1 noname -0.2538 2 C1 2.1101 -5.8619 -2.0660 C.2 1 noname 0.1440 3 O2 2.9590 -5.2694 -1.1995 O.3 1 noname -0.1934 4 C2 0.7112 -5.4470 -2.1166 C.3 1 noname 0.0221 5 C3 2.4873 -4.2339 -0.3299 C.3 1 noname 0.1434 6 C4 2.0263 -5.0235 0.9322 C.1 1 noname -0.0863 7 C5 1.5182 -3.2068 -1.0363 C.3 1 noname 0.0143 8 C6 3.7033 -3.3776 0.1320 C.3 1 noname -0.0109 9 C7 1.6730 -5.6284 1.8991 C.1 1 noname -0.1007 10 C8 1.7926 -1.9904 -0.0989 C.3 1 noname -0.0287 11 C9 -0.0150 -3.5735 -1.0621 C.3 1 noname -0.0433 12 C10 1.8500 -2.9160 -2.5468 C.3 1 noname -0.0464 13 C11 3.3207 -1.8864 0.0971 C.3 1 noname -0.0457 14 C12 0.8557 -0.7723 -0.3110 C.3 1 noname -0.0342 15 C13 -1.0235 -2.3714 -1.0807 C.3 1 noname -0.0489 16 C14 3.2616 -2.3361 -2.6563 C.3 1 noname -0.0647 17 C15 -0.6131 -1.3040 -0.0147 C.3 1 noname -0.0316 18 C16 1.2492 0.4457 0.5667 C.3 1 noname -0.0461 19 C17 -1.6797 -0.1655 0.0908 C.3 1 noname -0.0164 20 C18 0.2359 1.5727 0.3682 C.3 1 noname -0.0311 21 C19 -1.1242 1.1345 0.5882 C.2 1 noname -0.0486 22 C20 -2.9467 -0.5909 0.9138 C.3 1 noname -0.0407 23 C21 -1.9063 2.1045 1.1120 C.2 1 noname -0.0115 24 C22 -3.9726 0.5531 1.0728 C.3 1 noname -0.0075 25 C23 -3.3452 1.9513 1.3599 C.2 1 noname 0.0385 26 N1 -4.0519 2.9207 1.7917 N.2 1 noname -0.2127 27 O3 -5.2898 2.7591 1.9961 O.3 1 noname -0.2106 28 H1 0.3289 -5.3336 -1.1022 H 1 noname 0.0336 29 H2 0.6332 -4.4956 -2.6427 H 1 noname 0.0336 30 H3 0.1271 -6.2021 -2.6427 H 1 noname 0.0336 31 H4 3.8900 -3.6269 1.1765 H 1 noname 0.0307 32 H5 4.4898 -3.5148 -0.6101 H 1 noname 0.0307 33 H6 1.7442 -6.6985 1.7043 H 1 noname 0.1238 34 H7 1.4509 -2.1046 0.9299 H 1 noname 0.0313 35 H8 -0.1717 -4.0914 -2.0083 H 1 noname 0.0274 36 H9 -0.2039 -4.0893 -0.1206 H 1 noname 0.0274 37 H10 1.8727 -3.8755 -3.0634 H 1 noname 0.0271 38 H11 1.1707 -2.1324 -2.8822 H 1 noname 0.0271 39 H12 3.5180 -1.4539 1.0780 H 1 noname 0.0271 40 H13 3.7570 -1.4364 -0.7946 H 1 noname 0.0271 41 H14 0.9570 -0.3834 -1.3242 H 1 noname 0.0309 42 H15 -0.9215 -1.8926 -2.0546 H 1 noname 0.0270 43 H16 -1.9890 -2.7683 -0.7669 H 1 noname 0.0270 44 H17 3.6649 -2.1705 -1.6573 H 1 noname 0.0231 45 H18 3.9010 -3.0356 -3.1948 H 1 noname 0.0231 46 H19 3.2247 -1.3892 -3.1948 H 1 noname 0.0231 47 H20 -0.6066 -1.7755 0.9681 H 1 noname 0.0312 48 H21 1.1612 0.1308 1.6065 H 1 noname 0.0273 49 H22 2.2017 0.8166 0.1883 H 1 noname 0.0273 50 H23 -1.9791 0.0569 -0.9334 H 1 noname 0.0352 51 H24 0.4243 2.3152 1.1436 H 1 noname 0.0313 52 H25 0.2755 1.8598 -0.6825 H 1 noname 0.0313 53 H26 -3.4496 -1.3596 0.3271 H 1 noname 0.0276 54 H27 -2.5965 -0.8161 1.9212 H 1 noname 0.0276 55 H28 -1.3679 3.0249 1.3380 H 1 noname 0.0642 56 H29 -4.4640 0.6403 0.1038 H 1 noname 0.0333 57 H30 -4.5554 0.3005 1.9586 H 1 noname 0.0333 58 H31 -5.4579 2.7372 2.9410 H 1 noname 0.2481 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 3 9 7 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 17 15 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 21 1 25 21 23 2 26 22 24 1 27 23 25 1 28 24 25 1 29 25 26 2 30 26 27 1 31 4 28 1 32 4 29 1 33 4 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 27 58 1 @SUBSTRUCTURE 1 noname 1