@MOLECULE 73416133 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -9.8563 -0.2409 5.1565 O.3 1 noname -0.2762 2 O2 0.2435 4.9995 -0.0758 O.3 1 noname -0.2872 3 O3 -8.0945 1.1753 6.7049 O.3 1 noname -0.2773 4 N1 -4.2492 -2.2493 0.9821 N.3 1 noname -0.3138 5 C1 -2.8017 -2.0817 0.8630 C.3 1 noname 0.0043 6 C2 -2.4729 -0.5977 0.6881 C.3 1 noname -0.0340 7 C3 -0.9581 -0.4223 0.5634 C.3 1 noname 0.0040 8 C4 -4.7323 -1.5029 2.1427 C.3 1 noname -0.0005 9 C5 -2.2961 -2.8627 -0.3515 C.3 1 noname -0.0497 10 C6 -6.2471 -1.6784 2.2674 C.3 1 noname 0.0126 11 C7 -0.6442 0.9938 0.3965 C.2 1 noname -0.0692 12 C8 -6.7296 -0.9330 3.4264 C.2 1 noname -0.0599 13 C9 -0.4107 1.7901 1.5116 C.2 1 noname -0.0549 14 C10 -0.5790 1.5457 -0.8776 C.2 1 noname -0.0549 15 C11 -8.0828 -0.9419 3.7443 C.2 1 noname -0.0263 16 C12 -5.8358 -0.2146 4.2119 C.2 1 noname -0.0662 17 C13 -0.1119 3.1382 1.3527 C.2 1 noname -0.0340 18 C14 -0.2802 2.8939 -1.0365 C.2 1 noname -0.0340 19 C15 -8.5421 -0.2323 4.8477 C.2 1 noname 0.0206 20 C16 -0.0467 3.6901 0.0786 C.2 1 noname -0.0098 21 C17 -6.2952 0.4950 5.3154 C.2 1 noname -0.0257 22 C18 -7.6483 0.4862 5.6333 C.2 1 noname 0.0147 23 H1 -2.3171 -2.4574 1.7641 H 1 noname 0.0462 24 H2 -2.9575 -0.2219 -0.2130 H 1 noname 0.0285 25 H3 -2.8331 -0.0412 1.5534 H 1 noname 0.0285 26 H4 -0.5978 -0.9787 -0.3019 H 1 noname 0.0316 27 H5 -0.4734 -0.7980 1.4645 H 1 noname 0.0316 28 H6 -4.4689 -3.2405 1.0990 H 1 noname 0.1224 29 H7 -4.4980 -0.4457 2.0181 H 1 noname 0.0431 30 H8 -4.2477 -1.8787 3.0438 H 1 noname 0.0431 31 H9 -1.2169 -2.7377 -0.4403 H 1 noname 0.0246 32 H10 -2.7808 -2.4869 -1.2527 H 1 noname 0.0246 33 H11 -2.5304 -3.9199 -0.2269 H 1 noname 0.0246 34 H12 -6.7318 -1.3026 1.3663 H 1 noname 0.0329 35 H13 -6.4814 -2.7356 2.3920 H 1 noname 0.0329 36 H14 -0.4586 1.3851 2.4465 H 1 noname 0.0626 37 H15 -0.7504 0.9614 -1.6959 H 1 noname 0.0626 38 H16 -8.7386 -1.4691 3.1678 H 1 noname 0.0653 39 H17 -4.8429 -0.2081 3.9787 H 1 noname 0.0626 40 H18 0.0595 3.7226 2.1710 H 1 noname 0.0650 41 H19 -0.2324 3.2989 -1.9714 H 1 noname 0.0650 42 H20 -5.6393 1.0222 5.8918 H 1 noname 0.0651 43 H21 -10.3410 -0.7910 4.5062 H 1 noname 0.2183 44 H22 0.3783 5.4101 0.8038 H 1 noname 0.2181 45 H23 -7.3401 1.6212 7.1437 H 1 noname 0.2183 @BOND 1 1 19 1 2 1 43 1 3 2 20 1 4 2 44 1 5 3 22 1 6 3 45 1 7 5 4 1 8 4 8 1 9 4 28 1 10 5 6 1 11 5 9 1 12 5 23 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 2 29 11 14 1 30 12 15 2 31 12 16 1 32 13 17 1 33 13 36 1 34 14 18 2 35 14 37 1 36 15 19 1 37 15 38 1 38 16 21 2 39 16 39 1 40 17 20 2 41 17 40 1 42 18 20 1 43 18 41 1 44 19 22 2 45 21 22 1 46 21 42 1 @SUBSTRUCTURE 1 noname 1