@MOLECULE 71586784 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5376 -0.1820 -1.8684 O.2 1 noname -0.2901 2 O2 3.0759 -7.2190 3.9833 O.3 1 noname -0.3949 3 N1 -2.1230 -1.5509 -0.6328 N.3 1 noname -0.0652 4 N2 1.8888 -4.1003 2.4176 N.3 1 noname -0.3144 5 C1 -0.7212 -1.5529 1.3965 C.3 1 noname -0.0047 6 C2 -0.6136 -0.2279 0.6351 C.3 1 noname 0.0980 7 C3 -1.5779 -2.4029 0.4369 C.3 1 noname 0.0103 8 C4 0.6684 -2.1789 1.5298 C.3 1 noname -0.0349 9 C5 -1.0291 -0.6009 -0.7981 C.2 1 noname 0.0496 10 C6 0.6389 0.5766 0.6902 C.2 1 noname -0.0464 11 C7 -1.7373 0.6152 1.0325 C.2 1 noname -0.0464 12 C8 -3.3579 -1.6310 -1.3086 C.3 1 noname 0.0030 13 C9 0.5609 -3.5022 2.2902 C.3 1 noname -0.0043 14 C10 -1.8950 0.9809 2.3643 C.2 1 noname -0.0517 15 C11 0.3842 1.9898 0.7588 C.2 1 noname -0.0517 16 C12 -2.6495 1.0523 0.0791 C.2 1 noname -0.0517 17 C13 1.9863 0.0775 0.5036 C.2 1 noname -0.0517 18 C14 -3.2064 -2.5211 -2.5438 C.3 1 noname -0.0519 19 C15 1.4437 2.9151 0.5214 C.2 1 noname -0.0591 20 C16 -2.9648 1.7835 2.7426 C.2 1 noname -0.0591 21 C17 -3.7194 1.8550 0.4575 C.2 1 noname -0.0591 22 C18 3.0550 1.0095 0.2798 C.2 1 noname -0.0591 23 C19 1.7860 -5.3648 3.1442 C.3 1 noname 0.0185 24 C20 2.7555 2.4102 0.2574 C.2 1 noname -0.0613 25 C21 -3.8771 2.2206 1.7892 C.2 1 noname -0.0613 26 C22 3.1757 -5.9908 3.2776 C.3 1 noname 0.0557 27 H1 -1.1537 -1.3745 2.3810 H 1 noname 0.0334 28 H2 -2.3980 -2.8604 0.9904 H 1 noname 0.0439 29 H3 -0.8924 -3.1152 -0.0223 H 1 noname 0.0439 30 H4 1.0810 -2.3624 0.5377 H 1 noname 0.0283 31 H5 1.3226 -1.4986 2.0752 H 1 noname 0.0283 32 H6 -0.0932 -4.1825 1.7449 H 1 noname 0.0428 33 H7 0.1483 -3.3186 3.2823 H 1 noname 0.0428 34 H8 -3.6692 -0.6327 -1.6161 H 1 noname 0.0432 35 H9 -4.1091 -2.0572 -0.6436 H 1 noname 0.0432 36 H10 -0.5523 2.3302 0.9768 H 1 noname 0.0625 37 H11 -1.2256 0.6601 3.0639 H 1 noname 0.0625 38 H12 2.1733 -0.9248 0.5309 H 1 noname 0.0625 39 H13 -2.5338 0.7840 -0.8981 H 1 noname 0.0625 40 H14 -4.1611 -2.5831 -3.0662 H 1 noname 0.0243 41 H15 -2.4553 -2.0950 -3.2088 H 1 noname 0.0243 42 H16 -2.8951 -3.5194 -2.2363 H 1 noname 0.0243 43 H17 2.2756 -4.2724 1.4874 H 1 noname 0.1223 44 H18 1.2687 3.9198 0.5397 H 1 noname 0.0622 45 H19 -3.0805 2.0518 3.7199 H 1 noname 0.0622 46 H20 4.0102 0.6804 0.1394 H 1 noname 0.0622 47 H21 -4.3888 2.1757 -0.2421 H 1 noname 0.0622 48 H22 1.1319 -6.0451 2.5989 H 1 noname 0.0451 49 H23 1.3735 -5.1813 4.1363 H 1 noname 0.0451 50 H24 3.5038 3.0703 0.0458 H 1 noname 0.0622 51 H25 -4.6621 2.8096 2.0669 H 1 noname 0.0622 52 H26 3.5883 -6.1744 2.2855 H 1 noname 0.0576 53 H27 3.8299 -5.3105 3.8229 H 1 noname 0.0576 54 H28 3.9660 -7.6200 4.0687 H 1 noname 0.2100 @BOND 1 1 9 2 2 2 26 1 3 2 54 1 4 3 7 1 5 3 9 1 6 3 12 1 7 4 13 1 8 4 23 1 9 4 43 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 27 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 28 1 18 7 29 1 19 8 13 1 20 8 30 1 21 8 31 1 22 10 15 2 23 10 17 1 24 11 14 2 25 11 16 1 26 12 18 1 27 12 34 1 28 12 35 1 29 13 32 1 30 13 33 1 31 14 20 1 32 14 37 1 33 15 19 1 34 15 36 1 35 16 21 2 36 16 39 1 37 17 22 2 38 17 38 1 39 18 40 1 40 18 41 1 41 18 42 1 42 19 24 2 43 19 44 1 44 20 25 2 45 20 45 1 46 21 25 1 47 21 47 1 48 22 24 1 49 22 46 1 50 23 26 1 51 23 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 26 53 1 @SUBSTRUCTURE 1 noname 1