@MOLECULE 90478464 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.9638 -3.4925 -6.9526 O.3 1 noname -0.3927 2 O2 -2.4481 2.1803 -0.9189 O.3 1 noname -0.3881 3 O3 7.5275 -0.1330 -5.3335 O.3 1 noname -0.3930 4 N1 0.3726 0.8955 1.2374 N.3 1 noname -0.2969 5 C1 2.9080 -1.8944 -3.5231 C.3 1 noname -0.0321 6 C2 0.9951 -1.3614 -2.0081 C.3 1 noname -0.0336 7 C3 1.7706 -1.2515 -4.3603 C.3 1 noname -0.0324 8 C4 0.4927 -1.3348 -3.5005 C.3 1 noname -0.0350 9 C5 4.3194 -1.4271 -4.0795 C.3 1 noname -0.0239 10 C6 2.5272 -1.5904 -2.0588 C.3 1 noname -0.0462 11 C7 0.5917 -0.1161 -1.1318 C.3 1 noname -0.0198 12 C8 -0.8974 0.2515 -1.4072 C.3 1 noname -0.0068 13 C9 4.4212 -2.0506 -5.5500 C.3 1 noname -0.0071 14 C10 1.7282 -1.8833 -5.7680 C.3 1 noname -0.0233 15 C11 -0.5942 -0.2741 -3.9245 C.3 1 noname -0.0495 16 C12 3.1083 -2.1510 -6.4537 C.3 1 noname 0.0578 17 C13 -0.9657 0.7943 -2.8612 C.3 1 noname -0.0470 18 C14 -1.5732 1.2062 -0.3252 C.3 1 noname 0.0806 19 C15 5.5645 -1.9708 -3.2433 C.3 1 noname -0.0448 20 C16 0.8735 -0.2593 0.3906 C.3 1 noname 0.0021 21 C17 -0.5975 1.9624 0.7262 C.3 1 noname 0.0385 22 C18 5.6878 -1.5417 -6.3189 C.3 1 noname -0.0212 23 C19 4.4231 0.1491 -3.9436 C.3 1 noname -0.0590 24 C20 6.8993 -2.1721 -4.0482 C.3 1 noname -0.0264 25 C21 6.9966 -1.4542 -5.4433 C.3 1 noname 0.0545 26 C22 0.3931 3.1122 0.1701 C.3 1 noname -0.0344 27 C23 -2.5477 0.3345 0.5443 C.3 1 noname -0.0342 28 C24 1.2082 1.2678 2.4212 C.3 1 noname 0.0012 29 C25 1.6188 2.7876 2.5525 C.3 1 noname -0.0313 30 C26 1.2041 3.7516 1.3598 C.3 1 noname -0.0479 31 C27 3.1253 2.9332 2.9337 C.3 1 noname -0.0613 32 H1 2.8427 -2.9867 -3.6269 H 1 noname 0.0311 33 H2 0.5529 -2.2456 -1.5364 H 1 noname 0.0309 34 H3 1.8940 -0.1915 -4.5182 H 1 noname 0.0309 35 H4 0.0459 -2.3141 -3.6943 H 1 noname 0.0308 36 H5 2.8265 -2.4206 -1.4222 H 1 noname 0.0273 37 H6 3.0500 -0.7190 -1.6907 H 1 noname 0.0273 38 H7 1.2258 0.7115 -1.4557 H 1 noname 0.0322 39 H8 -1.4561 -0.7013 -1.4304 H 1 noname 0.0336 40 H9 4.6697 -3.1005 -5.3806 H 1 noname 0.0335 41 H10 1.1160 -1.2590 -6.4265 H 1 noname 0.0296 42 H11 1.1845 -2.8185 -5.6366 H 1 noname 0.0296 43 H12 -1.5061 -0.8041 -4.2117 H 1 noname 0.0270 44 H13 -0.2838 0.2664 -4.8234 H 1 noname 0.0270 45 H14 3.1999 -1.5047 -7.3349 H 1 noname 0.0603 46 H15 -1.9740 1.1510 -3.0854 H 1 noname 0.0270 47 H16 -0.2924 1.6517 -2.9416 H 1 noname 0.0270 48 H17 5.3093 -2.9088 -2.7546 H 1 noname 0.0273 49 H18 5.8045 -1.2915 -2.4179 H 1 noname 0.0273 50 H19 0.4267 -1.1848 0.7712 H 1 noname 0.0433 51 H20 1.9616 -0.3676 0.4986 H 1 noname 0.0433 52 H21 -1.2693 2.4285 1.6107 H 1 noname 0.0497 53 H22 5.4912 -0.5600 -6.7705 H 1 noname 0.0297 54 H23 5.8678 -2.2300 -7.1536 H 1 noname 0.0297 55 H24 5.3638 0.5197 -4.2777 H 1 noname 0.0236 56 H25 3.7081 0.7132 -4.5454 H 1 noname 0.0236 57 H26 4.3534 0.4669 -2.8824 H 1 noname 0.0236 58 H27 7.0581 -3.2469 -4.1963 H 1 noname 0.0293 59 H28 7.7451 -1.8286 -3.4346 H 1 noname 0.0293 60 H29 7.7876 -1.9707 -6.0099 H 1 noname 0.0600 61 H30 -0.2080 3.9105 -0.2827 H 1 noname 0.0283 62 H31 1.1020 2.7698 -0.5966 H 1 noname 0.0283 63 H32 -2.0145 -0.4675 1.0605 H 1 noname 0.0260 64 H33 -3.3313 -0.1317 -0.0608 H 1 noname 0.0260 65 H34 -3.0492 0.9346 1.3044 H 1 noname 0.0260 66 H35 0.6765 0.9528 3.3275 H 1 noname 0.0433 67 H36 2.0980 0.6321 2.4310 H 1 noname 0.0433 68 H37 1.0963 3.1578 3.4478 H 1 noname 0.0313 69 H38 3.7649 -3.7117 -7.4595 H 1 noname 0.2104 70 H39 0.6139 4.5737 1.7948 H 1 noname 0.0270 71 H40 2.0752 4.2651 0.9238 H 1 noname 0.0270 72 H41 -2.8510 2.6801 -0.1754 H 1 noname 0.2109 73 H42 6.9238 0.4038 -4.8642 H 1 noname 0.2104 74 H43 3.3786 3.9901 3.0169 H 1 noname 0.0234 75 H44 3.3079 2.4396 3.8883 H 1 noname 0.0234 76 H45 3.7416 2.4715 2.1623 H 1 noname 0.0234 @BOND 1 16 1 1 2 1 69 1 3 18 2 1 4 2 72 1 5 25 3 1 6 3 73 1 7 4 20 1 8 4 21 1 9 4 28 1 10 5 7 1 11 5 9 1 12 5 10 1 13 5 32 1 14 6 8 1 15 6 10 1 16 6 11 1 17 6 33 1 18 7 8 1 19 7 14 1 20 7 34 1 21 8 15 1 22 8 35 1 23 9 13 1 24 9 19 1 25 9 23 1 26 10 36 1 27 10 37 1 28 11 12 1 29 11 20 1 30 11 38 1 31 12 17 1 32 12 18 1 33 12 39 1 34 13 16 1 35 13 22 1 36 13 40 1 37 14 16 1 38 14 41 1 39 14 42 1 40 15 17 1 41 15 43 1 42 15 44 1 43 16 45 1 44 17 46 1 45 17 47 1 46 18 21 1 47 18 27 1 48 19 24 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 21 26 1 54 21 52 1 55 22 25 1 56 22 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 25 1 62 24 58 1 63 24 59 1 64 25 60 1 65 26 30 1 66 26 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 27 65 1 71 28 29 1 72 28 66 1 73 28 67 1 74 29 30 1 75 29 31 1 76 29 68 1 77 30 70 1 78 30 71 1 79 31 74 1 80 31 75 1 81 31 76 1 @SUBSTRUCTURE 1 noname 1