@MOLECULE DB07341 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 0.2569 0.2371 0.1537 O.3 1 noname -0.3414 2 C1 1.5552 0.1148 -0.4989 C.3 1 noname 0.1857 3 C2 -0.5500 1.4451 -0.0168 C.3 1 noname 0.1113 4 O2 2.1433 -1.0382 0.0930 O.3 1 noname -0.3498 5 C3 2.4785 1.3857 -0.3380 C.3 1 noname 0.1292 6 C4 0.1501 2.6171 -0.7763 C.3 1 noname 0.1004 7 C5 -1.0478 1.8178 1.3961 C.3 1 noname 0.0722 8 C6 1.3188 -2.1683 -0.1511 C.3 1 noname 0.0500 9 O3 3.6380 1.3468 -1.2417 O.3 1 noname -0.3422 10 C7 1.6638 2.7323 -0.4330 C.3 1 noname 0.0648 11 O4 -0.5634 3.8495 -0.7680 O.3 1 noname -0.3885 12 O5 -1.8218 0.7498 1.9223 O.3 1 noname -0.3934 13 C8 1.9510 -3.4078 0.4852 C.3 1 noname -0.0295 14 C9 4.7223 2.2847 -0.9154 C.3 1 noname 0.1611 15 N1 1.8873 3.4877 0.7992 N.3 1 noname -0.3231 16 C10 1.0627 -4.6254 0.2221 C.3 1 noname -0.0511 17 O6 6.1040 1.7882 -1.0494 O.3 1 noname -0.3467 18 C11 4.5842 3.6671 -1.6275 C.3 1 noname 0.0272 19 C12 1.6949 -5.8649 0.8584 C.3 1 noname -0.0532 20 C13 6.6653 1.7048 -2.4002 C.3 1 noname 0.0864 21 C14 5.2185 3.6650 -3.0413 C.3 1 noname 0.0873 22 C15 0.8066 -7.0826 0.5954 C.3 1 noname -0.0533 23 C16 6.6649 3.1338 -3.0271 C.3 1 noname 0.1061 24 C17 8.1011 1.1816 -2.3245 C.3 1 noname -0.0359 25 O7 5.2036 4.9833 -3.5688 O.3 1 noname -0.3900 26 C18 1.4388 -8.3221 1.2317 C.3 1 noname -0.0535 27 O8 7.4777 3.9948 -2.2432 O.3 1 noname -0.3876 28 C19 0.5505 -9.5397 0.9687 C.3 1 noname -0.0561 29 C20 1.1827 -10.7792 1.6049 C.3 1 noname -0.0654 30 H1 1.3940 -0.0667 -1.5615 H 1 noname 0.0951 31 H2 -1.3675 1.1722 -0.6842 H 1 noname 0.0656 32 H3 2.9650 1.3547 0.6369 H 1 noname 0.0675 33 H4 0.0534 2.4476 -1.8487 H 1 noname 0.0646 34 H5 -0.1812 1.8960 2.0526 H 1 noname 0.0591 35 H6 -1.7388 2.6557 1.3034 H 1 noname 0.0591 36 H7 0.3825 -1.9627 0.3677 H 1 noname 0.0567 37 H8 1.3242 -2.3040 -1.2326 H 1 noname 0.0567 38 H9 2.0621 3.3239 -1.2573 H 1 noname 0.0519 39 H10 -0.7211 4.1219 0.1389 H 1 noname 0.2106 40 H11 -1.7994 0.7808 2.8815 H 1 noname 0.2101 41 H12 2.8909 -3.5852 -0.0376 H 1 noname 0.0290 42 H13 1.9492 -3.2439 1.5628 H 1 noname 0.0290 43 H14 4.5756 2.3325 0.1637 H 1 noname 0.0923 44 H15 2.8251 3.7485 1.0686 H 1 noname 0.1188 45 H16 1.1038 3.7485 1.3807 H 1 noname 0.1188 46 H17 0.1228 -4.4481 0.7449 H 1 noname 0.0267 47 H18 1.0645 -4.7893 -0.8555 H 1 noname 0.0267 48 H19 3.5167 3.8295 -1.7765 H 1 noname 0.0346 49 H20 5.1660 4.3751 -1.0373 H 1 noname 0.0346 50 H21 2.6348 -6.0423 0.3357 H 1 noname 0.0266 51 H22 1.6931 -5.7011 1.9360 H 1 noname 0.0266 52 H23 6.0480 1.0063 -2.9650 H 1 noname 0.0629 53 H24 4.6146 3.0669 -3.7237 H 1 noname 0.0630 54 H25 -0.1333 -6.9052 1.1181 H 1 noname 0.0266 55 H26 0.8084 -7.2465 -0.4822 H 1 noname 0.0266 56 H27 7.1149 3.1600 -4.0195 H 1 noname 0.0655 57 H28 8.3942 1.0747 -1.2801 H 1 noname 0.0258 58 H29 8.1611 0.2124 -2.8197 H 1 noname 0.0258 59 H30 8.7707 1.8848 -2.8197 H 1 noname 0.0258 60 H31 5.1964 5.6166 -2.8473 H 1 noname 0.2105 61 H32 2.3787 -8.4995 0.7089 H 1 noname 0.0266 62 H33 1.4370 -8.1582 2.3093 H 1 noname 0.0266 63 H34 7.3178 3.8255 -1.3118 H 1 noname 0.2106 64 H35 -0.3894 -9.3623 1.4914 H 1 noname 0.0264 65 H36 0.5522 -9.7036 -0.1090 H 1 noname 0.0264 66 H37 1.1386 -10.6928 2.6906 H 1 noname 0.0230 67 H38 0.6371 -11.6683 1.2888 H 1 noname 0.0230 68 H39 2.2227 -10.8596 1.2888 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 14 9 1 15 10 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 21 25 1 26 21 23 1 27 22 26 1 28 23 27 1 29 26 28 1 30 28 29 1 31 2 30 1 32 3 31 1 33 5 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 10 38 1 40 11 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 15 45 1 47 16 46 1 48 16 47 1 49 18 48 1 50 18 49 1 51 19 50 1 52 19 51 1 53 20 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 24 57 1 59 24 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 26 62 1 64 27 63 1 65 28 64 1 66 28 65 1 67 29 66 1 68 29 67 1 69 29 68 1 @SUBSTRUCTURE 1 noname 1