@MOLECULE 76963935 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.4035 -3.4681 3.9880 O.3 1 noname -0.2024 2 O2 -1.6756 -4.3284 4.0881 O.2 1 noname -0.2478 3 O3 0.9100 -3.5045 -0.9713 O.2 1 noname -0.2676 4 O4 -2.6923 -3.5469 -4.3720 O.3 1 noname -0.2146 5 O5 -2.6767 -2.1468 -2.6079 O.2 1 noname -0.2504 6 N1 -0.5410 -2.8689 1.2139 N.3 1 noname -0.2946 7 N2 -0.1259 -1.9497 -2.3994 N.3 1 noname -0.1227 8 C1 -5.2420 -2.3161 2.4259 C.3 1 noname -0.0413 9 C2 -6.2922 -2.1848 3.5778 C.3 1 noname -0.0504 10 C3 -5.3787 -1.3394 1.1959 C.3 1 noname -0.0504 11 C4 -3.8528 -2.2206 3.0832 C.3 1 noname -0.0484 12 C5 -7.5519 -1.3131 3.2868 C.3 1 noname -0.0530 13 C6 -5.9299 0.0598 1.5750 C.3 1 noname -0.0530 14 C7 -7.2413 -0.0505 2.4240 C.3 1 noname -0.0533 15 C8 -2.8202 -2.9466 2.1895 C.3 1 noname -0.0278 16 C9 -1.3532 -2.5913 2.4395 C.3 1 noname 0.0945 17 C10 -0.7693 -2.0157 0.0186 C.3 1 noname 0.0829 18 C11 -0.3889 -0.5510 0.3536 C.3 1 noname -0.0251 19 C12 -0.8773 -3.5215 3.5645 C.2 1 noname 0.1489 20 C13 -1.0308 0.4464 -0.6176 C.3 1 noname -0.0243 21 C14 0.0894 -2.5756 -1.1329 C.2 1 noname 0.1442 22 C15 -0.2914 0.5122 -1.8871 C.2 1 noname -0.0269 23 C16 0.0564 -0.6307 -2.7096 C.2 1 noname -0.0155 24 C17 -0.5755 -2.7838 -3.4435 C.3 1 noname 0.0969 25 C18 0.0624 1.8340 -2.2733 C.2 1 noname -0.0487 26 C19 0.7217 -0.4320 -3.9521 C.2 1 noname -0.0323 27 C20 0.7542 2.0078 -3.5058 C.2 1 noname -0.0590 28 C21 1.0695 0.8923 -4.3314 C.2 1 noname -0.0532 29 C22 1.0305 -4.6339 4.5021 C.3 1 noname 0.0536 30 C23 -2.0352 -2.8088 -3.4521 C.2 1 noname 0.1427 31 C24 2.2541 -4.9733 3.6486 C.3 1 noname -0.0409 32 H1 -5.3113 -3.3049 1.9725 H 1 noname 0.0302 33 H2 -6.0233 -1.7920 0.4425 H 1 noname 0.0269 34 H3 -4.4143 -1.2342 0.6989 H 1 noname 0.0269 35 H4 -6.6043 -3.1782 3.9000 H 1 noname 0.0269 36 H5 -5.7686 -1.6678 4.3820 H 1 noname 0.0269 37 H6 -3.8816 -2.6949 4.0641 H 1 noname 0.0270 38 H7 -3.5667 -1.1837 3.2598 H 1 noname 0.0270 39 H8 -6.1314 0.6290 0.6676 H 1 noname 0.0266 40 H9 -5.1804 0.5391 2.2048 H 1 noname 0.0266 41 H10 -8.3055 -1.9199 2.7848 H 1 noname 0.0266 42 H11 -8.0220 -1.0157 4.2242 H 1 noname 0.0266 43 H12 -8.1014 0.1807 1.7957 H 1 noname 0.0266 44 H13 -7.1614 0.7826 3.1222 H 1 noname 0.0266 45 H14 -3.0622 -2.7740 1.1408 H 1 noname 0.0288 46 H15 -2.9473 -4.0229 2.3063 H 1 noname 0.0288 47 H16 -1.2245 -1.5444 2.7535 H 1 noname 0.0574 48 H17 -1.8132 -2.0961 -0.3048 H 1 noname 0.0562 49 H18 -0.6410 -3.8524 0.9545 H 1 noname 0.1237 50 H19 -0.7005 -0.3184 1.3719 H 1 noname 0.0291 51 H20 0.6977 -0.4852 0.2980 H 1 noname 0.0291 52 H21 -2.0619 0.1514 -0.8125 H 1 noname 0.0317 53 H22 -1.0588 1.4564 -0.2088 H 1 noname 0.0317 54 H23 -0.1957 -3.7940 -3.2906 H 1 noname 0.0548 55 H24 -0.2130 -2.3998 -4.3970 H 1 noname 0.0548 56 H25 -0.1722 2.6337 -1.6852 H 1 noname 0.0626 57 H26 0.9439 -1.2228 -4.5567 H 1 noname 0.0639 58 H27 1.0276 2.9451 -3.8011 H 1 noname 0.0622 59 H28 1.5556 1.0469 -5.2146 H 1 noname 0.0623 60 H29 0.3272 -5.4662 4.4761 H 1 noname 0.0570 61 H30 1.3434 -4.4546 5.5307 H 1 noname 0.0570 62 H31 2.7354 -5.8681 4.0432 H 1 noname 0.0254 63 H32 1.9412 -5.1526 2.6200 H 1 noname 0.0254 64 H33 2.9574 -4.1410 3.6746 H 1 noname 0.0254 65 H34 -3.5769 -3.2649 -4.6855 H 1 noname 0.2213 @BOND 1 1 19 1 2 1 29 1 3 2 19 2 4 3 21 2 5 4 30 1 6 4 65 1 7 5 30 2 8 16 6 1 9 17 6 1 10 6 49 1 11 7 21 1 12 7 23 1 13 7 24 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 32 1 18 9 12 1 19 9 35 1 20 9 36 1 21 10 13 1 22 10 33 1 23 10 34 1 24 11 15 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 41 1 29 12 42 1 30 13 14 1 31 13 39 1 32 13 40 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 47 1 40 17 18 1 41 17 21 1 42 17 48 1 43 18 20 1 44 18 50 1 45 18 51 1 46 20 22 1 47 20 52 1 48 20 53 1 49 22 23 1 50 22 25 2 51 23 26 2 52 24 30 1 53 24 54 1 54 24 55 1 55 25 27 1 56 25 56 1 57 26 28 1 58 26 57 1 59 27 28 2 60 27 58 1 61 28 59 1 62 29 31 1 63 29 60 1 64 29 61 1 65 31 62 1 66 31 63 1 67 31 64 1 @SUBSTRUCTURE 1 noname 1