@MOLECULE 56959888 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3377 0.4029 0.3477 O.2 1 noname -0.2966 2 N1 -0.0320 -0.6978 2.6535 N.3 1 noname -0.3025 3 C1 1.4451 -0.8601 2.4579 C.3 1 noname -0.0018 4 C2 -0.5678 -0.4494 4.0312 C.3 1 noname -0.0018 5 C3 2.3750 -0.6663 3.6944 C.3 1 noname -0.0403 6 C4 0.1785 -1.2169 5.1453 C.3 1 noname -0.0403 7 C5 1.7183 -1.0155 5.0641 C.3 1 noname -0.0509 8 C6 -0.7979 -1.7322 1.8613 C.3 1 noname 0.0080 9 C7 -2.3028 -1.4162 1.6497 C.3 1 noname 0.0322 10 C8 -3.0358 -2.5921 0.9995 C.3 1 noname -0.0540 11 C9 -2.3669 -0.0618 0.8837 C.2 1 noname 0.0932 12 C10 -3.6279 0.6639 0.7921 C.2 1 noname -0.0287 13 C11 -4.6512 0.6191 1.8063 C.2 1 noname -0.0208 14 C12 -3.8028 1.3888 -0.4268 C.2 1 noname -0.0208 15 C13 -5.9118 1.2456 1.5545 C.2 1 noname -0.0538 16 C14 -5.0602 2.0281 -0.6938 C.2 1 noname -0.0538 17 C15 -6.1034 1.9274 0.2982 C.2 1 noname -0.0384 18 C16 -7.4001 2.5378 0.0198 C.3 1 noname 0.0004 19 H1 -1.6270 -0.7051 4.0607 H 1 noname 0.0430 20 H2 -0.3744 0.6012 4.2480 H 1 noname 0.0430 21 H3 1.6467 -1.8284 1.9998 H 1 noname 0.0430 22 H4 1.7577 -0.1885 1.6583 H 1 noname 0.0430 23 H5 -0.1807 -0.8840 6.1191 H 1 noname 0.0279 24 H6 -0.0199 -2.2768 4.9861 H 1 noname 0.0279 25 H7 2.7395 0.3607 3.7175 H 1 noname 0.0279 26 H8 3.2780 -1.2626 3.5643 H 1 noname 0.0279 27 H9 2.0294 -0.2865 5.8125 H 1 noname 0.0267 28 H10 2.1315 -1.9720 5.3840 H 1 noname 0.0267 29 H11 -0.6949 -2.7060 2.3401 H 1 noname 0.0438 30 H12 -0.3196 -1.8374 0.8875 H 1 noname 0.0438 31 H13 -2.7645 -1.2945 2.6244 H 1 noname 0.0397 32 H14 -4.0869 -2.3361 0.8661 H 1 noname 0.0238 33 H15 -2.9541 -3.4702 1.6401 H 1 noname 0.0238 34 H16 -2.5883 -2.8074 0.0291 H 1 noname 0.0238 35 H17 -4.4782 0.1460 2.6932 H 1 noname 0.0630 36 H18 -3.0405 1.4516 -1.1016 H 1 noname 0.0630 37 H19 -6.6589 1.2110 2.2481 H 1 noname 0.0625 38 H20 -5.2123 2.5405 -1.5626 H 1 noname 0.0625 39 H21 -7.8282 2.0888 -0.8764 H 1 noname 0.0279 40 H22 -8.0688 2.3716 0.8644 H 1 noname 0.0279 41 H23 -7.2714 3.6089 -0.1364 H 1 noname 0.0279 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 8 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 19 1 10 4 20 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 7 1 15 6 23 1 16 6 24 1 17 7 27 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 11 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 12 1 29 12 13 2 30 12 14 1 31 13 15 1 32 13 35 1 33 14 16 2 34 14 36 1 35 15 17 2 36 15 37 1 37 16 17 1 38 16 38 1 39 17 18 1 40 18 39 1 41 18 40 1 42 18 41 1 @SUBSTRUCTURE 1 noname 1