@MOLECULE 71314535 64 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.7795 -4.0164 6.3405 O.3 1 noname -0.1931 2 O2 0.4573 -2.8594 1.1871 O.2 1 noname -0.2966 3 O3 11.6200 5.0751 8.1771 O.2 1 noname -0.2963 4 O4 6.1562 -4.1881 9.5765 O.3 1 noname -0.2170 5 O5 4.3020 -2.2050 -3.5655 O.3 1 noname -0.2186 6 O6 11.7209 9.5523 3.9650 O.3 1 noname -0.2186 7 O7 4.0429 -4.4401 8.8396 O.2 1 noname -0.2566 8 O8 2.0693 -2.4407 -3.3861 O.2 1 noname -0.2555 9 O9 12.9568 9.1023 5.7932 O.2 1 noname -0.2555 10 N1 2.0864 -4.1034 0.2752 N.3 1 noname -0.0778 11 N2 12.0692 5.1849 5.9818 N.3 1 noname -0.0776 12 N3 7.2904 0.0525 7.1510 N.2 1 noname -0.1745 13 N4 7.8823 0.5451 6.2047 N.2 1 noname -0.1711 14 C1 2.0811 -3.6436 2.5944 C.2 1 noname -0.0181 15 C2 3.2243 -3.8945 5.1160 C.2 1 noname 0.0196 16 C3 1.9544 -3.5301 -1.0063 C.3 1 noname 0.0123 17 C4 4.6515 -3.0057 6.5418 C.2 1 noname 0.0639 18 C5 5.3506 -2.9192 7.7401 C.2 1 noname 0.0472 19 C6 3.2511 -4.3761 2.7573 C.2 1 noname -0.0057 20 C7 1.4827 -3.0365 3.6923 C.2 1 noname -0.0057 21 C8 1.5095 -3.5181 1.3336 C.2 1 noname 0.0089 22 C9 12.4521 6.5414 6.0184 C.3 1 noname 0.0123 23 C10 3.8227 -4.5016 4.0181 C.2 1 noname -0.0084 24 C11 2.0543 -3.1620 4.9531 C.2 1 noname -0.0084 25 C12 10.5211 3.6033 6.8139 C.2 1 noname -0.0004 26 C13 3.3400 -3.1848 -1.5556 C.3 1 noname 0.0465 27 C14 6.4474 -0.9244 6.9564 C.2 1 noname 0.0200 28 C15 4.8504 -2.0515 5.5508 C.2 1 noname 0.0106 29 C16 6.2485 -1.8786 7.9474 C.2 1 noname 0.0563 30 C17 11.7900 7.2896 4.8596 C.3 1 noname 0.0465 31 C18 11.4191 4.6439 7.0211 C.2 1 noname 0.0122 32 C19 5.7483 -1.0109 5.7581 C.2 1 noname 0.0277 33 C20 10.2977 3.1238 5.5285 C.2 1 noname -0.0007 34 C21 9.8467 3.0421 7.8920 C.2 1 noname -0.0007 35 C22 8.7253 1.5220 6.3993 C.2 1 noname 0.0249 36 C23 9.3998 2.0832 5.3212 C.2 1 noname 0.0084 37 C24 8.9488 2.0015 7.6847 C.2 1 noname 0.0084 38 C25 5.1518 -3.8734 8.7311 C.2 1 noname 0.0978 39 C26 3.2034 -2.5913 -2.8825 C.2 1 noname 0.1354 40 C27 12.1864 8.6942 4.8974 C.2 1 noname 0.1354 41 H1 1.3541 -2.6229 -0.9384 H 1 noname 0.0438 42 H2 1.4657 -4.2402 -1.6734 H 1 noname 0.0438 43 H3 3.6902 -4.8216 1.9516 H 1 noname 0.0631 44 H4 0.6241 -2.4989 3.5728 H 1 noname 0.0631 45 H5 12.1360 6.9827 6.9636 H 1 noname 0.0438 46 H6 13.5357 6.6157 5.9270 H 1 noname 0.0438 47 H7 4.6813 -5.0392 4.1376 H 1 noname 0.0650 48 H8 1.6152 -2.7165 5.7588 H 1 noname 0.0650 49 H9 2.5947 -4.9214 0.3905 H 1 noname 0.1313 50 H10 3.8288 -2.4748 -0.8885 H 1 noname 0.0386 51 H11 3.9404 -4.0921 -1.6235 H 1 noname 0.0386 52 H12 4.3374 -2.1149 4.6715 H 1 noname 0.0651 53 H13 6.7615 -1.8152 8.8267 H 1 noname 0.0655 54 H14 10.7064 7.2153 4.9509 H 1 noname 0.0386 55 H15 12.1061 6.8482 3.9143 H 1 noname 0.0386 56 H16 12.2765 4.6432 5.2043 H 1 noname 0.1313 57 H17 5.8942 -0.3107 5.0309 H 1 noname 0.0646 58 H18 10.7926 3.5356 4.7373 H 1 noname 0.0631 59 H19 10.0107 3.3940 8.8352 H 1 noname 0.0631 60 H20 9.2358 1.7313 4.3779 H 1 noname 0.0646 61 H21 8.4539 1.5898 8.4759 H 1 noname 0.0646 62 H22 5.9545 -4.4821 10.4893 H 1 noname 0.2216 63 H23 4.3026 -2.2268 -4.5453 H 1 noname 0.2213 64 H24 11.5950 10.4981 4.1888 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 17 1 3 2 21 2 4 3 31 2 5 4 38 1 6 4 62 1 7 5 39 1 8 5 63 1 9 6 40 1 10 6 64 1 11 7 38 2 12 8 39 2 13 9 40 2 14 10 16 1 15 10 21 1 16 10 49 1 17 11 22 1 18 11 31 1 19 11 56 1 20 12 13 2 21 12 27 1 22 13 35 1 23 14 19 2 24 14 20 1 25 14 21 1 26 15 23 2 27 15 24 1 28 16 26 1 29 16 41 1 30 16 42 1 31 17 18 2 32 17 28 1 33 18 29 1 34 18 38 1 35 19 23 1 36 19 43 1 37 20 24 2 38 20 44 1 39 22 30 1 40 22 45 1 41 22 46 1 42 23 47 1 43 24 48 1 44 25 31 1 45 25 33 2 46 25 34 1 47 26 39 1 48 26 50 1 49 26 51 1 50 27 29 2 51 27 32 1 52 28 32 2 53 28 52 1 54 29 53 1 55 30 40 1 56 30 54 1 57 30 55 1 58 32 57 1 59 33 36 1 60 33 58 1 61 34 37 2 62 34 59 1 63 35 36 2 64 35 37 1 65 36 60 1 66 37 61 1 @SUBSTRUCTURE 1 noname 1