@MOLECULE 71587540 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5329 -2.6185 -0.1762 O.3 1 noname -0.3421 2 O2 -1.5058 -7.3099 0.7913 O.3 1 noname -0.3432 3 O3 -3.2784 -5.2796 -0.4427 O.3 1 noname -0.3875 4 O4 -2.4455 -1.2727 -1.9020 O.3 1 noname -0.3468 5 O5 -1.3174 -9.3223 1.9935 O.3 1 noname -0.3460 6 O6 -2.7298 -0.2936 0.8956 O.3 1 noname -0.3860 7 O7 -0.6350 0.8665 -2.9110 O.3 1 noname -0.3859 8 N1 0.1413 -4.7072 -2.7836 N.3 1 noname -0.3253 9 N2 1.2027 -6.9528 -1.0211 N.3 1 noname -0.3253 10 N3 -0.0561 1.7334 -0.3974 N.3 1 noname -0.3119 11 N4 -1.5580 -8.3887 -1.5575 N.3 1 noname -0.3234 12 N5 0.7075 -10.8220 3.3433 N.3 1 noname -0.3257 13 C1 -1.3863 -3.8142 -0.9701 C.3 1 noname 0.1044 14 C2 -1.0697 -6.2956 -0.1856 C.3 1 noname 0.1044 15 C3 -1.9273 -4.9936 -0.0731 C.3 1 noname 0.1096 16 C4 0.0852 -3.9833 -1.5087 C.3 1 noname 0.0350 17 C5 0.4806 -6.0465 -0.1040 C.3 1 noname 0.0350 18 C6 0.9858 -4.6422 -0.4675 C.3 1 noname -0.0174 19 C7 -1.4369 -1.3512 -0.8594 C.3 1 noname 0.1854 20 C8 -1.4115 1.1865 -0.5683 C.3 1 noname 0.0689 21 C9 -1.5070 -0.1950 0.1704 C.3 1 noname 0.1230 22 C10 -1.7784 1.1447 -2.1046 C.3 1 noname 0.1033 23 C11 -0.8607 -8.6100 0.7983 C.3 1 noname 0.1732 24 C12 -1.1703 -9.3576 -0.5336 C.3 1 noname 0.0560 25 C13 -2.8018 0.0327 -2.4138 C.3 1 noname 0.0801 26 C14 -1.3546 -10.7825 2.0333 C.3 1 noname 0.0757 27 C15 -2.2900 -10.4120 -0.3712 C.3 1 noname -0.0305 28 C16 -2.0656 -11.4047 0.8027 C.3 1 noname -0.0234 29 C17 -2.3737 2.4538 -2.6478 C.3 1 noname -0.0321 30 C18 0.0723 -11.3267 2.1270 C.3 1 noname 0.0278 31 C19 0.2189 1.9182 1.0265 C.3 1 noname -0.0159 32 C20 0.0334 -12.8556 2.1688 C.3 1 noname -0.0474 33 H1 -2.0366 -3.7425 -1.8452 H 1 noname 0.0649 34 H2 -1.2878 -6.6753 -1.1921 H 1 noname 0.0649 35 H3 -2.0079 -4.6827 0.9771 H 1 noname 0.0656 36 H4 0.5912 -3.0483 -1.7107 H 1 noname 0.0491 37 H5 0.8469 -6.2181 0.9048 H 1 noname 0.0491 38 H6 1.0168 -4.0238 0.4296 H 1 noname 0.0300 39 H7 2.0040 -4.7338 -0.8454 H 1 noname 0.0300 40 H8 -0.4525 -1.2502 -1.3209 H 1 noname 0.0951 41 H9 -2.0692 1.8740 -0.0295 H 1 noname 0.0524 42 H10 -0.6986 -0.3108 0.8991 H 1 noname 0.0671 43 H11 0.2270 -8.5490 0.8771 H 1 noname 0.0939 44 H12 -0.2653 -9.8999 -0.8073 H 1 noname 0.0515 45 H13 -3.7791 0.3205 -2.0263 H 1 noname 0.0598 46 H14 -2.9537 -0.0300 -3.4913 H 1 noname 0.0598 47 H15 -1.8365 -11.1183 2.9515 H 1 noname 0.0620 48 H16 -0.3937 -4.1967 -3.4890 H 1 noname 0.1187 49 H17 -0.2573 -5.6405 -2.6632 H 1 noname 0.1187 50 H18 -3.2478 -9.9079 -0.2427 H 1 noname 0.0285 51 H19 -2.4049 -10.9678 -1.3017 H 1 noname 0.0285 52 H20 2.2070 -6.7761 -0.9539 H 1 noname 0.1187 53 H21 0.8909 -6.7863 -1.9801 H 1 noname 0.1187 54 H22 -3.0227 -11.8257 1.1105 H 1 noname 0.0294 55 H23 -1.4309 -12.2248 0.4671 H 1 noname 0.0294 56 H24 -3.8303 -4.4814 -0.3062 H 1 noname 0.2106 57 H25 -3.2570 2.7197 -2.0671 H 1 noname 0.0261 58 H26 -2.6527 2.3199 -3.6929 H 1 noname 0.0261 59 H27 -1.6335 3.2500 -2.5684 H 1 noname 0.0261 60 H28 0.0110 2.6335 -0.8769 H 1 noname 0.1223 61 H29 0.6431 -11.0014 1.2573 H 1 noname 0.0486 62 H30 -2.7816 0.4347 1.5493 H 1 noname 0.2107 63 H31 -1.7611 -8.8790 -2.4309 H 1 noname 0.1188 64 H32 -2.3907 -7.8824 -1.2495 H 1 noname 0.1188 65 H33 0.0394 1.5641 -2.7732 H 1 noname 0.2110 66 H34 1.2229 2.3233 1.1531 H 1 noname 0.0391 67 H35 -0.5084 2.6107 1.4502 H 1 noname 0.0391 68 H36 0.1473 0.9582 1.5379 H 1 noname 0.0391 69 H37 -0.4402 -13.2319 1.2620 H 1 noname 0.0247 70 H38 -0.5374 -13.1809 3.0385 H 1 noname 0.0247 71 H39 1.0499 -13.2433 2.2355 H 1 noname 0.0247 72 H40 1.6606 -11.1855 3.4059 H 1 noname 0.1187 73 H41 0.1723 -11.1270 4.1588 H 1 noname 0.1187 @BOND 1 13 1 1 2 19 1 1 3 14 2 1 4 23 2 1 5 15 3 1 6 3 56 1 7 4 19 1 8 4 25 1 9 5 23 1 10 5 26 1 11 21 6 1 12 6 62 1 13 22 7 1 14 7 65 1 15 16 8 1 16 8 48 1 17 8 49 1 18 17 9 1 19 9 52 1 20 9 53 1 21 20 10 1 22 10 31 1 23 10 60 1 24 24 11 1 25 11 63 1 26 11 64 1 27 30 12 1 28 12 72 1 29 12 73 1 30 13 15 1 31 13 16 1 32 13 33 1 33 14 15 1 34 14 17 1 35 14 34 1 36 15 35 1 37 16 18 1 38 16 36 1 39 17 18 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 21 1 44 19 40 1 45 20 21 1 46 20 22 1 47 20 41 1 48 21 42 1 49 22 25 1 50 22 29 1 51 23 24 1 52 23 43 1 53 24 27 1 54 24 44 1 55 25 45 1 56 25 46 1 57 26 28 1 58 26 30 1 59 26 47 1 60 27 28 1 61 27 50 1 62 27 51 1 63 28 54 1 64 28 55 1 65 29 57 1 66 29 58 1 67 29 59 1 68 30 32 1 69 30 61 1 70 31 66 1 71 31 67 1 72 31 68 1 73 32 69 1 74 32 70 1 75 32 71 1 @SUBSTRUCTURE 1 noname 1