@MOLECULE 71586786 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.4882 -5.3427 -1.3576 O.3 1 noname -0.2054 2 O2 6.4506 3.0485 1.9961 O.2 1 noname -0.2990 3 O3 3.9673 5.3648 3.2709 O.2 1 noname -0.2972 4 O4 1.8091 -7.5535 -1.4442 O.2 1 noname -0.2551 5 N1 1.7868 4.9800 3.1499 N.3 1 noname -0.0897 6 C1 3.3517 2.9711 -0.2479 C.3 1 noname -0.0189 7 C2 2.6401 1.7882 0.5295 C.3 1 noname -0.0311 8 C3 1.6886 0.9558 -0.3880 C.3 1 noname -0.0308 9 C4 2.6486 0.2396 -1.4191 C.3 1 noname -0.0288 10 C5 4.3321 3.3894 0.9314 C.3 1 noname 0.0340 11 C6 2.2600 -1.2300 -1.9470 C.3 1 noname -0.0083 12 C7 3.9188 2.5497 -1.6985 C.3 1 noname -0.0465 13 C8 2.1624 2.4289 1.8377 C.3 1 noname -0.0377 14 C9 3.1344 1.3764 -2.3924 C.3 1 noname -0.0488 15 C10 3.4178 3.3010 2.2297 C.3 1 noname 0.0429 16 C11 0.7912 -0.0203 0.4049 C.3 1 noname -0.0313 17 C12 2.3776 4.1838 -0.5787 C.3 1 noname -0.0586 18 C13 0.9486 -1.7070 -1.3782 C.2 1 noname -0.0719 19 C14 3.3928 -2.3327 -1.5973 C.3 1 noname -0.0413 20 C15 0.2373 -1.0638 -0.4318 C.2 1 noname -0.0777 21 C16 2.1855 -1.2242 -3.5219 C.3 1 noname -0.0556 22 C17 5.6536 2.6338 1.1267 C.2 1 noname 0.1334 23 C18 0.5260 -3.0895 -1.6815 C.3 1 noname -0.0043 24 C19 2.9657 -3.4800 -0.6458 C.3 1 noname -0.0249 25 C20 3.0552 4.5916 2.8879 C.2 1 noname 0.0344 26 C21 1.4928 -3.9937 -0.8519 C.3 1 noname 0.0710 27 C22 6.1925 1.4284 0.4458 C.3 1 noname -0.0054 28 C23 1.8274 -6.5208 -0.7442 C.2 1 noname 0.1393 29 C24 2.1609 -6.6578 0.6883 C.3 1 noname 0.0220 30 H1 3.3459 1.0505 0.9375 H 1 noname 0.0312 31 H2 0.9936 1.6267 -0.9097 H 1 noname 0.0312 32 H3 3.5463 0.0208 -0.8679 H 1 noname 0.0314 33 H4 4.6303 4.4207 0.7753 H 1 noname 0.0396 34 H5 3.8519 3.3910 -2.4302 H 1 noname 0.0272 35 H6 4.9842 2.3215 -1.6822 H 1 noname 0.0272 36 H7 1.2373 2.9874 1.6209 H 1 noname 0.0278 37 H8 1.9315 1.7061 2.6315 H 1 noname 0.0278 38 H9 2.2712 1.7947 -2.9262 H 1 noname 0.0270 39 H10 3.8032 0.9754 -3.1472 H 1 noname 0.0270 40 H11 3.9586 2.7535 3.0033 H 1 noname 0.0405 41 H12 -0.0138 0.5468 0.9032 H 1 noname 0.0313 42 H13 1.3542 -0.5279 1.2079 H 1 noname 0.0313 43 H14 2.9249 4.9900 -1.0710 H 1 noname 0.0236 44 H15 1.5826 3.8593 -1.2497 H 1 noname 0.0236 45 H16 1.9044 4.6498 0.2853 H 1 noname 0.0236 46 H17 3.7662 -2.8519 -2.4888 H 1 noname 0.0276 47 H18 4.3108 -1.9129 -1.1548 H 1 noname 0.0276 48 H19 -0.6768 -1.3806 -0.1601 H 1 noname 0.0575 49 H20 1.9514 -2.2042 -3.9421 H 1 noname 0.0239 50 H21 1.4481 -0.5123 -3.8936 H 1 noname 0.0239 51 H22 3.1584 -0.9773 -3.9487 H 1 noname 0.0239 52 H23 -0.4921 -3.3205 -1.3411 H 1 noname 0.0339 53 H24 0.5171 -3.3089 -2.7551 H 1 noname 0.0339 54 H25 3.0689 -3.1131 0.3828 H 1 noname 0.0293 55 H26 3.6853 -4.3002 -0.7711 H 1 noname 0.0293 56 H27 1.0468 -4.0389 0.1459 H 1 noname 0.0613 57 H28 5.4589 0.8155 -0.0408 H 1 noname 0.0310 58 H29 6.7519 0.8263 1.1618 H 1 noname 0.0310 59 H30 6.9499 1.7596 -0.2647 H 1 noname 0.0310 60 H31 1.0477 4.3822 2.9240 H 1 noname 0.1271 61 H32 1.6068 5.8490 3.5570 H 1 noname 0.1271 62 H33 1.3111 -6.3378 1.2914 H 1 noname 0.0336 63 H34 2.3915 -7.6999 0.9096 H 1 noname 0.0336 64 H35 3.0259 -6.0369 0.9210 H 1 noname 0.0336 @BOND 1 26 1 1 2 1 28 1 3 2 22 2 4 3 25 2 5 4 28 2 6 5 25 1 7 5 60 1 8 5 61 1 9 6 7 1 10 6 10 1 11 6 12 1 12 6 17 1 13 7 8 1 14 7 13 1 15 7 30 1 16 8 9 1 17 8 16 1 18 8 31 1 19 9 11 1 20 9 14 1 21 9 32 1 22 10 15 1 23 10 22 1 24 10 33 1 25 11 18 1 26 11 19 1 27 11 21 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 15 1 32 13 36 1 33 13 37 1 34 14 38 1 35 14 39 1 36 15 25 1 37 15 40 1 38 16 20 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 17 45 1 44 18 20 2 45 18 23 1 46 19 24 1 47 19 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 21 51 1 53 22 27 1 54 23 26 1 55 23 52 1 56 23 53 1 57 24 26 1 58 24 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 27 59 1 64 28 29 1 65 29 62 1 66 29 63 1 67 29 64 1 @SUBSTRUCTURE 1 noname 1