@MOLECULE 71308221 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8745 0.8947 4.0765 O.3 1 noname -0.2869 2 N1 2.6932 3.6250 0.4508 N.3 1 noname -0.2957 3 C1 2.4010 1.2181 0.9869 C.3 1 noname -0.0099 4 C2 1.7895 1.6107 2.3662 C.3 1 noname 0.0257 5 C3 2.0324 2.3593 -0.0014 C.3 1 noname 0.0199 6 C4 2.4026 2.9602 2.8606 C.3 1 noname -0.0303 7 C5 0.4879 2.4673 -0.1883 C.3 1 noname 0.0140 8 C6 0.2558 1.6433 2.2381 C.2 1 noname -0.0455 9 C7 2.3905 4.1114 1.8252 C.3 1 noname -0.0003 10 C8 1.7764 -0.0936 0.5069 C.3 1 noname -0.0576 11 C9 3.9237 1.1309 1.1076 C.3 1 noname -0.0576 12 C10 -0.3418 2.0828 0.9835 C.2 1 noname -0.0673 13 C11 2.4101 0.5651 3.3095 C.3 1 noname -0.0549 14 C12 2.4199 4.6890 -0.5139 C.3 1 noname 0.0169 15 C13 -0.6377 1.2495 3.3000 C.2 1 noname -0.0329 16 C14 -1.7500 2.1085 0.7624 C.2 1 noname -0.0533 17 C15 -2.0442 1.2754 3.0824 C.2 1 noname -0.0085 18 C16 -2.5933 1.6951 1.8364 C.2 1 noname -0.0388 19 C17 2.9335 4.3144 -1.7949 C.2 1 noname -0.0743 20 C18 2.7977 5.1360 -2.8319 C.2 1 noname -0.0765 21 C19 3.3113 4.7615 -4.1129 C.3 1 noname -0.0441 22 C20 2.1381 6.3939 -2.6660 C.3 1 noname -0.0441 23 H1 2.4545 2.1093 -0.9718 H 1 noname 0.0476 24 H2 1.8900 3.2816 3.7672 H 1 noname 0.0289 25 H3 3.4542 2.7518 3.0578 H 1 noname 0.0289 26 H4 0.1851 1.8812 -1.0560 H 1 noname 0.0332 27 H5 0.2133 3.4746 -0.5016 H 1 noname 0.0332 28 H6 1.4142 4.5961 1.8322 H 1 noname 0.0431 29 H7 3.0673 4.9194 2.1030 H 1 noname 0.0431 30 H8 2.2040 -0.3681 -0.4574 H 1 noname 0.0237 31 H9 0.6988 0.0334 0.4037 H 1 noname 0.0237 32 H10 1.9817 -0.8807 1.2326 H 1 noname 0.0237 33 H11 4.3496 0.8564 0.1426 H 1 noname 0.0237 34 H12 4.3195 2.0981 1.4175 H 1 noname 0.0237 35 H13 4.1868 0.3763 1.8488 H 1 noname 0.0237 36 H14 2.0538 0.7353 4.3254 H 1 noname 0.0240 37 H15 2.1199 -0.4344 2.9854 H 1 noname 0.0240 38 H16 3.4963 0.6536 3.2858 H 1 noname 0.0240 39 H17 1.3438 4.8466 -0.5858 H 1 noname 0.0475 40 H18 2.9008 5.6101 -0.1848 H 1 noname 0.0475 41 H19 -0.2637 0.9542 4.2018 H 1 noname 0.0653 42 H20 -2.1400 2.4113 -0.1301 H 1 noname 0.0626 43 H21 -3.6055 1.7000 1.7102 H 1 noname 0.0650 44 H22 3.3901 3.4436 -1.9097 H 1 noname 0.0588 45 H23 -2.3475 0.6368 4.8615 H 1 noname 0.2181 46 H24 2.8304 3.8403 -4.4419 H 1 noname 0.0276 47 H25 1.2683 6.4373 -3.3214 H 1 noname 0.0276 48 H26 1.8180 6.5024 -1.6297 H 1 noname 0.0276 49 H27 2.8253 7.2008 -2.9204 H 1 noname 0.0276 50 H28 3.1075 5.5547 -4.8321 H 1 noname 0.0276 51 H29 4.3874 4.6039 -4.0409 H 1 noname 0.0276 @BOND 1 1 17 1 2 1 45 1 3 2 5 1 4 2 9 1 5 2 14 1 6 3 4 1 7 3 5 1 8 3 10 1 9 3 11 1 10 4 6 1 11 4 8 1 12 4 13 1 13 5 7 1 14 5 23 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 12 2 22 8 15 1 23 9 28 1 24 9 29 1 25 10 30 1 26 10 31 1 27 10 32 1 28 11 33 1 29 11 34 1 30 11 35 1 31 12 16 1 32 13 36 1 33 13 37 1 34 13 38 1 35 14 19 1 36 14 39 1 37 14 40 1 38 15 17 2 39 15 41 1 40 16 18 2 41 16 42 1 42 17 18 1 43 18 43 1 44 19 20 2 45 19 44 1 46 20 21 1 47 20 22 1 48 21 46 1 49 21 50 1 50 21 51 1 51 22 47 1 52 22 48 1 53 22 49 1 @SUBSTRUCTURE 1 noname 1