@MOLECULE DB01172 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0393 -6.2859 -8.6714 O.3 1 noname -0.3414 2 C1 0.0475 -5.4816 -9.2406 C.3 1 noname 0.1858 3 C2 -2.3513 -6.2510 -9.3305 C.3 1 noname 0.1113 4 O2 1.2833 -5.4852 -8.5069 O.3 1 noname -0.3421 5 C3 -0.4186 -4.0204 -9.4782 C.3 1 noname 0.1226 6 C4 -2.5055 -5.2931 -10.5579 C.3 1 noname 0.1004 7 C5 -2.7988 -7.6769 -9.6881 C.3 1 noname 0.0722 8 C6 1.8225 -6.8092 -8.5787 C.3 1 noname 0.1044 9 O3 -0.7427 -3.3591 -8.2547 O.3 1 noname -0.3860 10 C7 -1.6577 -3.9883 -10.4211 C.3 1 noname 0.0644 11 O4 -3.8666 -4.9267 -10.7463 O.3 1 noname -0.3885 12 O5 -2.8919 -8.4548 -8.5037 O.3 1 noname -0.3934 13 C8 2.4122 -7.1951 -7.2077 C.3 1 noname 0.1096 14 C9 2.6922 -7.1384 -9.8220 C.3 1 noname 0.0350 15 N1 -1.1832 -3.6124 -11.7548 N.3 1 noname -0.3231 16 O6 1.5854 -8.1947 -6.6342 O.3 1 noname -0.3875 17 C10 3.8940 -7.6811 -7.0744 C.3 1 noname 0.1044 18 N2 2.5197 -8.5710 -10.0759 N.3 1 noname -0.3253 19 C11 4.1832 -6.7927 -9.6290 C.3 1 noname -0.0174 20 O7 4.5443 -7.2517 -5.8151 O.3 1 noname -0.3421 21 C12 4.8070 -7.3494 -8.3128 C.3 1 noname 0.0350 22 C13 4.0125 -7.6191 -4.4960 C.3 1 noname 0.1868 23 N3 5.5607 -8.5422 -8.6908 N.3 1 noname -0.3253 24 O8 5.1043 -7.4015 -3.4986 O.3 1 noname -0.3424 25 C14 2.6701 -6.8125 -4.1618 C.3 1 noname 0.1334 26 C15 4.7317 -7.0104 -2.1293 C.3 1 noname 0.1016 27 O9 1.9795 -6.5223 -5.3681 O.3 1 noname -0.3849 28 C16 2.9668 -5.4921 -3.4057 C.3 1 noname 0.1134 29 C17 3.6548 -5.8779 -2.0589 C.3 1 noname 0.1102 30 C18 4.2310 -8.2385 -1.3666 C.3 1 noname 0.0217 31 O10 1.7472 -4.8160 -3.1375 O.3 1 noname -0.3873 32 O11 4.2250 -4.7186 -1.4695 O.3 1 noname -0.3874 33 N4 5.2898 -9.2452 -1.3148 N.3 1 noname -0.3279 34 H1 0.3155 -6.0340 -10.1412 H 1 noname 0.0951 35 H2 -2.9604 -5.8195 -8.5362 H 1 noname 0.0656 36 H3 0.4142 -3.4375 -9.8715 H 1 noname 0.0671 37 H4 -2.2303 -5.8402 -11.4596 H 1 noname 0.0646 38 H5 -3.8142 -7.6251 -10.0808 H 1 noname 0.0591 39 H6 -2.0092 -8.1420 -10.2783 H 1 noname 0.0591 40 H7 0.9281 -7.4010 -8.7729 H 1 noname 0.0649 41 H8 -0.9227 -4.0131 -7.5754 H 1 noname 0.2107 42 H9 -2.3331 -3.2383 -10.0095 H 1 noname 0.0519 43 H10 -4.2887 -4.8131 -9.8916 H 1 noname 0.2106 44 H11 -2.8741 -9.3873 -8.7311 H 1 noname 0.2101 45 H12 2.3569 -6.2634 -6.6447 H 1 noname 0.0656 46 H13 2.3604 -6.5781 -10.6961 H 1 noname 0.0491 47 H14 -1.8437 -3.4828 -12.5078 H 1 noname 0.1188 48 H15 -0.1955 -3.4828 -11.9215 H 1 noname 0.1188 49 H16 1.6321 -8.1383 -5.6770 H 1 noname 0.2106 50 H17 3.8231 -8.7644 -6.9767 H 1 noname 0.0649 51 H18 1.5918 -8.9602 -10.1635 H 1 noname 0.1187 52 H19 3.3286 -9.1694 -10.1635 H 1 noname 0.1187 53 H20 4.7065 -7.2937 -10.4434 H 1 noname 0.0300 54 H21 4.2221 -5.7068 -9.5427 H 1 noname 0.0300 55 H22 5.4507 -6.5536 -7.9380 H 1 noname 0.0491 56 H23 3.7965 -8.6875 -4.5056 H 1 noname 0.0951 57 H24 5.0818 -9.4218 -8.8215 H 1 noname 0.1187 58 H25 6.5607 -8.4873 -8.8215 H 1 noname 0.1187 59 H26 1.9670 -7.4086 -3.5801 H 1 noname 0.0682 60 H27 5.6661 -6.6330 -1.7137 H 1 noname 0.0646 61 H28 1.7320 -7.3429 -5.8005 H 1 noname 0.2108 62 H29 3.5395 -4.7798 -3.9996 H 1 noname 0.0658 63 H30 2.8703 -6.2155 -1.3817 H 1 noname 0.0656 64 H31 4.0544 -7.9352 -0.3346 H 1 noname 0.0453 65 H32 3.4239 -8.6814 -1.9501 H 1 noname 0.0453 66 H33 1.6219 -4.7465 -2.1882 H 1 noname 0.2106 67 H34 4.1877 -4.7944 -0.5133 H 1 noname 0.2106 68 H35 5.0529 -10.2269 -1.2969 H 1 noname 0.1185 69 H36 6.2583 -8.9591 -1.2969 H 1 noname 0.1185 @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 8 4 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 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 19 21 1 23 22 20 1 24 21 23 1 25 22 24 1 26 22 25 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 30 1 32 28 31 1 33 28 29 1 34 29 32 1 35 30 33 1 36 2 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 15 48 1 51 16 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 21 55 1 58 22 56 1 59 23 57 1 60 23 58 1 61 25 59 1 62 26 60 1 63 27 61 1 64 28 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 33 69 1 @SUBSTRUCTURE 1 noname 1