@MOLECULE 76964229 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.3076 -4.2610 1.3094 O.3 1 noname -0.3892 2 O2 5.2236 -2.5962 -1.3099 O.3 1 noname -0.2630 3 O3 7.1294 -4.3008 -2.2947 O.3 1 noname -0.2585 4 O4 5.2658 -5.8214 -4.5691 O.2 1 noname -0.2879 5 N1 1.8529 -5.1008 -0.9773 N.3 1 noname -0.3093 6 N2 7.2895 -6.6177 -4.0178 N.3 1 noname -0.0740 7 C1 1.5758 -6.0677 -2.0383 C.3 1 noname 0.0099 8 C2 3.2465 -4.6673 -1.0648 C.3 1 noname 0.0241 9 C3 3.5365 -3.6554 0.0455 C.3 1 noname 0.0904 10 C4 0.1175 -6.5214 -1.9468 C.3 1 noname -0.0474 11 C5 2.4976 -7.2784 -1.8785 C.3 1 noname -0.0474 12 C6 1.8224 -5.4152 -3.4001 C.3 1 noname -0.0474 13 C7 4.9948 -3.2017 -0.0460 C.3 1 noname 0.0807 14 C8 6.5104 -2.1958 -1.3907 C.2 1 noname 0.0260 15 C9 7.4772 -3.0606 -1.8903 C.2 1 noname 0.0256 16 C10 6.8684 -0.9189 -0.9743 C.2 1 noname -0.0221 17 C11 8.8021 -2.6484 -1.9735 C.2 1 noname -0.0217 18 C12 8.1933 -0.5068 -1.0575 C.2 1 noname -0.0631 19 C13 9.1601 -1.3715 -1.5571 C.2 1 noname -0.0634 20 C14 6.7852 -4.2704 -3.6720 C.3 1 noname 0.1269 21 C15 6.4091 -5.6116 -4.1093 C.2 1 noname 0.0496 22 C16 6.8342 -7.9367 -3.8153 C.3 1 noname -0.0088 23 H1 1.2372 -4.2921 -1.0841 H 1 noname 0.1228 24 H2 3.4221 -4.2024 -2.0350 H 1 noname 0.0455 25 H3 3.9031 -5.5298 -0.9510 H 1 noname 0.0455 26 H4 2.8798 -2.7929 -0.0683 H 1 noname 0.0638 27 H5 -0.0891 -7.2423 -2.7378 H 1 noname 0.0249 28 H6 1.6158 -6.1361 -4.1911 H 1 noname 0.0249 29 H7 1.1657 -4.5527 -3.5139 H 1 noname 0.0249 30 H8 2.8613 -5.0920 -3.4653 H 1 noname 0.0249 31 H9 2.2910 -7.9993 -2.6696 H 1 noname 0.0249 32 H10 2.3219 -7.7432 -0.9084 H 1 noname 0.0249 33 H11 3.5365 -6.9552 -1.9438 H 1 noname 0.0249 34 H12 -0.5391 -5.6589 -2.0606 H 1 noname 0.0249 35 H13 -0.0581 -6.9862 -0.9766 H 1 noname 0.0249 36 H14 5.2014 -2.4808 0.7450 H 1 noname 0.0599 37 H15 5.6514 -4.0642 0.0678 H 1 noname 0.0599 38 H16 3.4934 -3.6128 2.0206 H 1 noname 0.2106 39 H17 6.1590 -0.2844 -0.6077 H 1 noname 0.0651 40 H18 9.5115 -3.2830 -2.3401 H 1 noname 0.0651 41 H19 8.4561 0.4303 -0.7520 H 1 noname 0.0623 42 H20 10.1323 -1.0691 -1.6181 H 1 noname 0.0623 43 H21 5.9463 -3.5908 -3.8219 H 1 noname 0.0670 44 H22 7.6406 -3.9254 -4.2528 H 1 noname 0.0670 45 H23 8.2400 -6.4385 -4.0909 H 1 noname 0.1307 46 H24 7.1573 -8.5641 -4.6459 H 1 noname 0.0396 47 H25 5.7457 -7.9407 -3.7589 H 1 noname 0.0396 48 H26 7.2477 -8.3249 -2.8844 H 1 noname 0.0396 @BOND 1 9 1 1 2 1 38 1 3 2 13 1 4 2 14 1 5 3 15 1 6 3 20 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 23 1 11 6 21 1 12 6 22 1 13 6 45 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 24 1 19 8 25 1 20 9 13 1 21 9 26 1 22 10 27 1 23 10 34 1 24 10 35 1 25 11 31 1 26 11 32 1 27 11 33 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 36 1 32 13 37 1 33 14 15 1 34 14 16 2 35 15 17 2 36 16 18 1 37 16 39 1 38 17 19 1 39 17 40 1 40 18 19 2 41 18 41 1 42 19 42 1 43 20 21 1 44 20 43 1 45 20 44 1 46 22 46 1 47 22 47 1 48 22 48 1 @SUBSTRUCTURE 1 noname 1