@MOLECULE 71587298 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.6779 2.1466 -0.6382 O.3 1 noname -0.3925 2 O2 -1.4885 1.5878 0.6158 O.2 1 noname -0.2937 3 O3 -0.0781 -1.9633 -1.0081 O.3 1 noname -0.3697 4 O4 -1.3835 -2.6144 -3.3456 O.2 1 noname -0.2814 5 N1 -8.0217 -1.0097 1.2326 N.3 1 noname -0.3166 6 N2 -3.2146 -1.6999 -2.5979 N.3 1 noname -0.0658 7 N3 -1.3301 -0.0253 -0.8557 N.3 1 noname -0.0556 8 N4 1.5547 2.7609 -6.9744 N.2 1 noname -0.2644 9 N5 -11.8183 -1.0931 4.2764 N.3 1 noname -0.3304 10 N6 1.6782 3.0684 -9.1801 N.3 1 noname -0.1342 11 N7 2.5697 4.6397 -7.8402 N.3 1 noname -0.1342 12 C1 1.0171 1.5875 -2.2887 C.3 1 noname -0.0264 13 C2 1.2735 2.0133 -0.8385 C.3 1 noname 0.0624 14 C3 1.5452 2.6025 -3.2815 C.3 1 noname -0.0491 15 C4 0.7308 0.9696 0.1471 C.3 1 noname 0.0473 16 C5 1.2416 2.1060 -4.7001 C.3 1 noname -0.0333 17 C6 -6.1135 -0.9339 -0.3035 C.3 1 noname -0.0394 18 C7 -5.0976 -1.8038 -1.0702 C.3 1 noname -0.0390 19 C8 -7.0472 -1.8393 0.5087 C.3 1 noname -0.0048 20 C9 -4.1725 -0.9002 -1.8970 C.3 1 noname 0.0029 21 C10 1.7829 3.1274 -5.6720 C.3 1 noname 0.0418 22 C11 -0.7087 0.8272 -0.0079 C.2 1 noname 0.0482 23 C12 -8.9204 -1.8685 2.0101 C.3 1 noname -0.0036 24 C13 -0.8420 -1.0374 -1.7504 C.3 1 noname 0.1858 25 C14 -9.9249 -1.0020 2.7551 C.3 1 noname -0.0283 26 C15 -1.8505 -1.7685 -2.5515 C.2 1 noname 0.0595 27 C16 -10.8494 -1.9155 3.5569 C.3 1 noname -0.0064 28 C17 1.9347 3.4895 -7.9705 C.2 1 noname -0.1445 29 H1 -0.0635 1.5252 -2.4594 H 1 noname 0.0293 30 H2 1.5123 0.6242 -2.4645 H 1 noname 0.0293 31 H3 0.7917 2.9798 -0.6645 H 1 noname 0.0605 32 H4 1.0504 3.5597 -3.0895 H 1 noname 0.0268 33 H5 2.6222 2.6981 -3.1298 H 1 noname 0.0268 34 H6 0.9298 1.2929 1.1597 H 1 noname 0.0388 35 H7 1.2145 0.0097 -0.0226 H 1 noname 0.0388 36 H8 0.1644 2.0153 -4.8509 H 1 noname 0.0285 37 H9 1.7366 1.1509 -4.8832 H 1 noname 0.0285 38 H10 -6.6951 -0.3418 -1.0176 H 1 noname 0.0280 39 H11 -5.5846 -0.2491 0.3722 H 1 noname 0.0280 40 H12 -5.6150 -2.4812 -1.7436 H 1 noname 0.0280 41 H13 -4.4953 -2.3774 -0.3561 H 1 noname 0.0280 42 H14 -7.5585 -2.5173 -0.1863 H 1 noname 0.0427 43 H15 -6.4388 -2.4221 1.2124 H 1 noname 0.0427 44 H16 -4.7471 -0.3179 -2.6274 H 1 noname 0.0433 45 H17 -3.7858 -0.1818 -1.2034 H 1 noname 0.0433 46 H18 1.3177 4.0942 -5.4798 H 1 noname 0.0515 47 H19 2.8573 3.2495 -5.5346 H 1 noname 0.0515 48 H20 -7.5273 -0.3750 1.8627 H 1 noname 0.1222 49 H21 -9.4506 -2.5429 1.3377 H 1 noname 0.0428 50 H22 -8.3655 -2.4785 2.7229 H 1 noname 0.0428 51 H23 -0.2088 -0.6130 -2.5006 H 1 noname 0.0880 52 H24 -10.5128 -0.4291 2.0380 H 1 noname 0.0292 53 H25 -9.4293 -0.3049 3.4307 H 1 noname 0.0292 54 H26 -3.6160 -2.3241 -3.2080 H 1 noname 0.1311 55 H27 -2.2607 0.0911 -0.8367 H 1 noname 0.1341 56 H28 2.8515 2.4189 0.2871 H 1 noname 0.2104 57 H29 -11.3755 -2.5865 2.8779 H 1 noname 0.0426 58 H30 -10.2638 -2.4947 4.2709 H 1 noname 0.0426 59 H31 -0.6408 -2.3715 -0.3173 H 1 noname 0.2127 60 H32 -12.4422 -1.6959 4.8166 H 1 noname 0.1184 61 H33 -12.3660 -0.5481 3.6074 H 1 noname 0.1184 62 H34 2.7544 5.0084 -8.7181 H 1 noname 0.1267 63 H35 2.0168 5.2593 -7.3390 H 1 noname 0.1267 64 H36 1.2121 2.2189 -9.1347 H 1 noname 0.1267 65 H37 1.1221 3.7183 -9.6376 H 1 noname 0.1267 @BOND 1 13 1 1 2 1 56 1 3 2 22 2 4 24 3 1 5 3 59 1 6 4 26 2 7 5 19 1 8 5 23 1 9 5 48 1 10 6 20 1 11 6 26 1 12 6 54 1 13 7 22 1 14 7 24 1 15 7 55 1 16 8 21 1 17 8 28 2 18 9 27 1 19 9 60 1 20 9 61 1 21 10 28 1 22 10 64 1 23 10 65 1 24 11 28 1 25 11 62 1 26 11 63 1 27 12 13 1 28 12 14 1 29 12 29 1 30 12 30 1 31 13 15 1 32 13 31 1 33 14 16 1 34 14 32 1 35 14 33 1 36 15 22 1 37 15 34 1 38 15 35 1 39 16 21 1 40 16 36 1 41 16 37 1 42 17 18 1 43 17 19 1 44 17 38 1 45 17 39 1 46 18 20 1 47 18 40 1 48 18 41 1 49 19 42 1 50 19 43 1 51 20 44 1 52 20 45 1 53 21 46 1 54 21 47 1 55 23 25 1 56 23 49 1 57 23 50 1 58 24 26 1 59 24 51 1 60 25 27 1 61 25 52 1 62 25 53 1 63 27 57 1 64 27 58 1 @SUBSTRUCTURE 1 noname 1