@MOLECULE 111684 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2654 0.3774 -3.5539 O.3 1 noname -0.3959 2 C1 -1.0135 0.3973 -2.8840 C.3 1 noname 0.0472 3 C2 -1.0095 -0.6615 -1.7780 C.3 1 noname -0.0048 4 C3 -2.1551 -0.3557 -0.7497 C.3 1 noname 0.0095 5 C4 0.4324 -0.7766 -1.1830 C.3 1 noname -0.0458 6 N1 -1.7574 -0.3503 0.6455 N.3 1 noname -0.0897 7 C5 0.6041 -1.0051 0.3534 C.3 1 noname -0.0396 8 C6 -2.1907 0.5899 1.5381 C.2 1 noname 0.0563 9 C7 -0.7318 -1.2530 1.1075 C.3 1 noname 0.0046 10 N2 -1.3296 1.6328 1.7763 N.2 1 noname -0.2405 11 C8 -3.4069 0.4650 2.2767 C.2 1 noname 0.0227 12 C9 -1.5538 2.5683 2.7399 C.2 1 noname 0.0410 13 C10 -4.2661 -0.4927 2.0650 C.1 1 noname -0.0108 14 C11 -3.6209 1.4438 3.2790 C.2 1 noname 0.0318 15 N3 -2.6978 2.4352 3.4709 N.2 1 noname -0.2612 16 C12 -5.0408 -1.3689 1.8534 C.1 1 noname -0.0214 17 C13 -4.8238 1.3942 4.1050 C.3 1 noname 0.0469 18 C14 -5.8711 -2.3115 1.6231 C.2 1 noname -0.0012 19 C15 -4.5526 0.5481 5.3506 C.3 1 noname -0.0597 20 C16 -5.6581 -3.1868 0.5196 C.2 1 noname 0.0138 21 C17 -7.0072 -2.4781 2.4773 C.2 1 noname -0.0239 22 N4 -6.5821 -4.1872 0.3145 N.2 1 noname -0.2580 23 C18 -7.9494 -3.5253 2.2400 C.2 1 noname -0.0291 24 C19 -7.6941 -4.3750 1.1249 C.2 1 noname -0.0077 25 C20 -8.6198 -5.4644 0.8286 C.3 1 noname 0.0297 26 H1 -2.9744 0.3661 -2.9068 H 1 noname 0.2100 27 H2 -0.2781 0.1055 -3.6337 H 1 noname 0.0566 28 H3 -0.9516 1.3783 -2.4128 H 1 noname 0.0566 29 H4 -1.2399 -1.6459 -2.1855 H 1 noname 0.0339 30 H5 -2.4826 0.6678 -0.9323 H 1 noname 0.0439 31 H6 -2.8695 -1.1763 -0.8148 H 1 noname 0.0439 32 H7 0.8510 -1.6715 -1.6435 H 1 noname 0.0271 33 H8 0.8872 0.1962 -1.3699 H 1 noname 0.0271 34 H9 1.1765 -1.9269 0.4565 H 1 noname 0.0280 35 H10 0.9990 -0.0708 0.7523 H 1 noname 0.0280 36 H11 -0.5760 -0.9946 2.1549 H 1 noname 0.0435 37 H12 -1.0864 -2.2481 0.8386 H 1 noname 0.0435 38 H13 -0.8521 3.3833 2.9174 H 1 noname 0.1062 39 H14 -5.0032 2.4175 4.4349 H 1 noname 0.0329 40 H15 -5.5745 0.8737 3.5104 H 1 noname 0.0329 41 H16 -4.6091 -0.5091 5.0910 H 1 noname 0.0234 42 H17 -3.5582 0.7752 5.7347 H 1 noname 0.0234 43 H18 -5.2974 0.7752 6.1133 H 1 noname 0.0234 44 H19 -4.8060 -3.0932 -0.1536 H 1 noname 0.0852 45 H20 -7.1565 -1.8002 3.3177 H 1 noname 0.0636 46 H21 -8.8208 -3.6689 2.8788 H 1 noname 0.0642 47 H22 -8.9852 -5.8945 1.7612 H 1 noname 0.0295 48 H23 -9.4608 -5.0798 0.2518 H 1 noname 0.0295 49 H24 -8.1044 -6.2323 0.2518 H 1 noname 0.0295 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 9 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 @SUBSTRUCTURE 1 noname 1