@MOLECULE 71587015 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.2182 5.0772 2.2431 O.3 1 noname -0.2782 2 N1 0.3235 -1.6674 -0.0613 N.3 1 noname -0.3026 3 C1 -1.4184 0.5514 0.8745 C.3 1 noname 0.0261 4 C2 -1.3958 -0.8800 1.5782 C.3 1 noname -0.0156 5 C3 0.0487 -1.4615 1.3900 C.3 1 noname 0.0170 6 C4 -1.0591 0.4210 -0.6611 C.3 1 noname -0.0303 7 C5 -2.8853 1.1496 1.0290 C.3 1 noname -0.0431 8 C6 -2.5408 -1.8251 1.0602 C.3 1 noname -0.0481 9 C7 -0.3810 1.4689 1.5141 C.2 1 noname -0.0451 10 C8 1.1319 -0.5661 2.0877 C.3 1 noname 0.0139 11 C9 0.1535 -0.5028 -0.9768 C.3 1 noname -0.0009 12 C10 -4.0545 0.2582 0.5572 C.3 1 noname -0.0524 13 C11 -3.9338 -1.1404 1.2056 C.3 1 noname -0.0529 14 C12 0.8465 0.9036 2.0778 C.2 1 noname -0.0665 15 C13 -0.5540 2.9116 1.5548 C.2 1 noname -0.0312 16 C14 1.6635 -2.2276 -0.2290 C.3 1 noname -0.0130 17 C15 1.8416 1.7535 2.6634 C.2 1 noname -0.0529 18 C16 0.4104 3.7430 2.1683 C.2 1 noname -0.0069 19 C17 1.5799 3.1544 2.7025 C.2 1 noname -0.0371 20 C18 -0.4654 5.3901 3.4477 C.3 1 noname 0.0423 21 H1 -1.5769 -0.7847 2.6579 H 1 noname 0.0328 22 H2 0.1194 -2.4351 1.8748 H 1 noname 0.0473 23 H3 -1.9338 0.0729 -1.2106 H 1 noname 0.0289 24 H4 -0.8712 1.4132 -1.0715 H 1 noname 0.0289 25 H5 -3.0496 1.4461 2.0650 H 1 noname 0.0276 26 H6 -2.9318 2.0955 0.4893 H 1 noname 0.0276 27 H7 -2.5311 -2.7539 1.6305 H 1 noname 0.0270 28 H8 -2.3693 -1.9887 -0.0038 H 1 noname 0.0270 29 H9 1.2740 -0.9018 3.1149 H 1 noname 0.0332 30 H10 2.1170 -0.7453 1.6569 H 1 noname 0.0332 31 H11 0.0828 -0.8565 -2.0054 H 1 noname 0.0430 32 H12 1.0567 0.0967 -0.8630 H 1 noname 0.0430 33 H13 -5.0002 0.7141 0.8501 H 1 noname 0.0267 34 H14 -3.9617 0.1329 -0.5216 H 1 noname 0.0267 35 H15 -4.7049 -1.7961 0.8014 H 1 noname 0.0267 36 H16 -4.0857 -1.0051 2.2765 H 1 noname 0.0267 37 H17 -1.3837 3.3302 1.1343 H 1 noname 0.0653 38 H18 1.8643 -2.3781 -1.2897 H 1 noname 0.0394 39 H19 1.7255 -3.1832 0.2917 H 1 noname 0.0394 40 H20 2.3996 -1.5392 0.1861 H 1 noname 0.0394 41 H21 2.7081 1.3686 3.0396 H 1 noname 0.0626 42 H22 2.2722 3.7637 3.1384 H 1 noname 0.0650 43 H23 -0.6206 6.4673 3.5081 H 1 noname 0.0535 44 H24 -1.4301 4.8828 3.4604 H 1 noname 0.0535 45 H25 0.1297 5.0605 4.2993 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 2 25 9 15 1 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 1 37 15 18 2 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 2 43 17 41 1 44 18 19 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @SUBSTRUCTURE 1 noname 1