@MOLECULE 76971006 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2369 -2.4607 -1.6254 O.3 1 noname -0.2626 2 O2 2.4438 -4.9208 -1.8804 O.3 1 noname -0.3892 3 O3 0.8223 0.1504 -1.7024 O.3 1 noname -0.1429 4 O4 2.3124 1.6885 -0.9260 O.2 1 noname -0.2567 5 N1 2.4382 -4.4841 0.9231 N.3 1 noname -0.3093 6 C1 2.9377 -3.8040 2.1170 C.3 1 noname 0.0099 7 C2 1.9051 -3.4960 -0.0134 C.3 1 noname 0.0241 8 C3 1.3824 -4.2078 -1.2629 C.3 1 noname 0.0904 9 C4 3.4955 -4.8380 3.0971 C.3 1 noname -0.0474 10 C5 4.0462 -2.8266 1.7210 C.3 1 noname -0.0474 11 C6 1.7940 -3.0357 2.7824 C.3 1 noname -0.0474 12 C7 0.8245 -3.1738 -2.2430 C.3 1 noname 0.0807 13 C8 -0.7291 -1.5484 -2.4902 C.2 1 noname 0.0302 14 C9 -0.2022 -0.2287 -2.5452 C.2 1 noname 0.0368 15 C10 -0.7230 0.7403 -3.4865 C.2 1 noname -0.0008 16 C11 -1.7747 0.3976 -4.3847 C.2 1 noname -0.0495 17 C12 -1.7939 -1.8754 -3.3785 C.2 1 noname -0.0234 18 C13 -2.3076 -0.9250 -4.3052 C.2 1 noname -0.0575 19 C14 -0.1513 2.0358 -3.4969 C.2 1 noname 0.0069 20 C15 -2.2889 1.3635 -5.3513 C.3 1 noname 0.0005 21 C16 0.8998 2.3820 -2.6177 C.2 1 noname 0.0669 22 C17 1.3822 1.4085 -1.7127 C.2 1 noname 0.1124 23 H1 1.6977 -5.1369 1.1876 H 1 noname 0.1228 24 H2 1.0904 -2.9487 0.4606 H 1 noname 0.0455 25 H3 2.6948 -2.7997 -0.2955 H 1 noname 0.0455 26 H4 0.5926 -4.9041 -0.9808 H 1 noname 0.0638 27 H5 3.8680 -4.3309 3.9872 H 1 noname 0.0249 28 H6 2.7058 -5.5343 3.3792 H 1 noname 0.0249 29 H7 4.3103 -5.3853 2.6231 H 1 noname 0.0249 30 H8 4.4186 -2.3196 2.6112 H 1 noname 0.0249 31 H9 3.6488 -2.0900 1.0228 H 1 noname 0.0249 32 H10 4.8610 -3.3740 1.2470 H 1 noname 0.0249 33 H11 2.1665 -2.5286 3.6725 H 1 noname 0.0249 34 H12 1.0043 -3.7320 3.0645 H 1 noname 0.0249 35 H13 1.3966 -2.2991 2.0841 H 1 noname 0.0249 36 H14 0.4521 -3.6808 -3.1331 H 1 noname 0.0599 37 H15 1.6142 -2.4775 -2.5251 H 1 noname 0.0599 38 H16 2.1090 -5.3767 -2.6807 H 1 noname 0.2106 39 H17 -2.1973 -2.8118 -3.3497 H 1 noname 0.0651 40 H18 -3.0717 -1.1939 -4.9250 H 1 noname 0.0626 41 H19 -0.5051 2.7330 -4.1519 H 1 noname 0.0632 42 H20 -3.3503 1.5309 -5.1682 H 1 noname 0.0280 43 H21 -2.1510 0.9760 -6.3607 H 1 noname 0.0280 44 H22 -1.7492 2.3048 -5.2465 H 1 noname 0.0280 45 H23 1.3036 3.3184 -2.6358 H 1 noname 0.0686 @BOND 1 1 12 1 2 1 13 1 3 8 2 1 4 2 38 1 5 3 14 1 6 3 22 1 7 4 22 2 8 5 6 1 9 5 7 1 10 5 23 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 24 1 16 7 25 1 17 8 12 1 18 8 26 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 14 2 31 13 17 1 32 14 15 1 33 15 16 2 34 15 19 1 35 16 18 1 36 16 20 1 37 17 18 2 38 17 39 1 39 18 40 1 40 19 21 2 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 45 1 @SUBSTRUCTURE 1 noname 1