@MOLECULE 71587564 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.3704 1.0074 0.6869 O.2 1 noname -0.2931 2 O2 4.0305 0.7065 4.9517 O.3 1 noname -0.3941 3 O3 4.6152 3.7556 3.0229 O.3 1 noname -0.3941 4 O4 0.8686 0.6147 3.2696 O.3 1 noname -0.3941 5 O5 -1.0132 -3.3845 -0.6006 O.2 1 noname -0.2916 6 N1 0.7656 -0.3059 -0.5157 N.3 1 noname -0.0240 7 N2 2.6580 2.2175 1.6830 N.3 1 noname -0.0685 8 C1 2.5184 1.2679 -0.6554 C.3 1 noname 0.0724 9 C2 1.1676 2.0129 -0.8754 C.3 1 noname -0.0205 10 C3 2.0788 -0.1559 -0.6336 C.2 1 noname -0.0756 11 C4 0.0815 0.9655 -0.5701 C.3 1 noname 0.0176 12 C5 3.2324 1.5359 0.6223 C.2 1 noname 0.0452 13 C6 2.8513 2.0545 3.1079 C.3 1 noname 0.0944 14 C7 0.4455 -1.6329 -0.3949 C.2 1 noname -0.0630 15 C8 2.6863 -1.4192 -0.6873 C.2 1 noname -0.0304 16 C9 1.6528 -2.3403 -0.5251 C.2 1 noname -0.0083 17 C10 1.4386 1.8500 3.6876 C.3 1 noname 0.0663 18 C11 3.3676 3.4078 3.6198 C.3 1 noname 0.0663 19 C12 3.7484 0.8701 3.5666 C.3 1 noname 0.0663 20 C13 -0.8203 -2.2306 -0.1273 C.2 1 noname 0.0610 21 C14 -1.8114 -1.6137 0.7075 C.2 1 noname -0.0156 22 C15 -3.1350 -2.0918 0.8513 C.2 1 noname -0.0174 23 C16 -1.5082 -0.4909 1.4988 C.2 1 noname -0.0174 24 C17 -4.0915 -1.3489 1.5929 C.2 1 noname -0.0471 25 C18 -2.4520 0.3917 2.0018 C.2 1 noname -0.0471 26 C19 -3.7604 -0.0756 2.1240 C.2 1 noname -0.0409 27 H1 3.1859 1.4516 -1.4985 H 1 noname 0.0461 28 H2 1.0578 2.3442 -1.9022 H 1 noname 0.0294 29 H3 1.0671 2.9021 -0.2476 H 1 noname 0.0294 30 H4 -0.7145 0.9384 -1.3210 H 1 noname 0.0473 31 H5 -0.3341 1.3279 0.3603 H 1 noname 0.0473 32 H6 3.6796 -1.6431 -0.8201 H 1 noname 0.0639 33 H7 1.9748 2.8794 1.4470 H 1 noname 0.1319 34 H8 1.7678 -3.3627 -0.4795 H 1 noname 0.0644 35 H9 0.7948 2.6718 3.3742 H 1 noname 0.0584 36 H10 1.5095 1.8152 4.7748 H 1 noname 0.0584 37 H11 2.6325 4.1828 3.4029 H 1 noname 0.0584 38 H12 3.5138 3.3411 4.6979 H 1 noname 0.0584 39 H13 3.3532 -0.0624 3.1636 H 1 noname 0.0584 40 H14 4.7209 1.0403 3.1046 H 1 noname 0.0584 41 H15 4.6037 -0.0783 5.0779 H 1 noname 0.2101 42 H16 4.9138 4.6216 3.3713 H 1 noname 0.2101 43 H17 -0.0266 0.5203 3.6569 H 1 noname 0.2101 44 H18 -3.4183 -3.0046 0.4607 H 1 noname 0.0630 45 H19 -0.5572 -0.2984 1.7069 H 1 noname 0.0630 46 H20 -5.0194 -1.7460 1.7870 H 1 noname 0.0622 47 H21 -2.1730 1.3282 2.3051 H 1 noname 0.0622 48 H22 -4.4399 0.4881 2.6427 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 19 1 3 2 41 1 4 3 18 1 5 3 42 1 6 4 17 1 7 4 43 1 8 5 20 2 9 6 10 1 10 6 11 1 11 6 14 1 12 7 12 1 13 7 13 1 14 7 33 1 15 8 9 1 16 8 10 1 17 8 12 1 18 8 27 1 19 9 11 1 20 9 28 1 21 9 29 1 22 10 15 2 23 11 30 1 24 11 31 1 25 13 17 1 26 13 18 1 27 13 19 1 28 14 16 2 29 14 20 1 30 15 16 1 31 15 32 1 32 16 34 1 33 17 35 1 34 17 36 1 35 18 37 1 36 18 38 1 37 19 39 1 38 19 40 1 39 20 21 1 40 21 22 2 41 21 23 1 42 22 24 1 43 22 44 1 44 23 25 2 45 23 45 1 46 24 26 2 47 24 46 1 48 25 26 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1