@MOLECULE 71049629 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0468 8.3735 0.0036 O.3 1 noname -0.2044 2 O2 -7.2634 7.9444 1.8498 O.2 1 noname -0.2538 3 O3 -3.7010 4.1272 2.3362 O.2 1 noname -0.2956 4 N1 -5.8281 3.4404 2.1440 N.3 1 noname -0.0745 5 C1 -5.3967 8.7216 -2.3170 C.3 1 noname -0.0120 6 C2 -5.1697 7.9018 -1.0086 C.3 1 noname 0.0706 7 C3 -4.1742 8.9171 -3.2694 C.3 1 noname -0.0474 8 C4 -2.6416 7.6234 -1.5833 C.3 1 noname -0.0417 9 C5 -3.6988 7.9096 -0.4700 C.3 1 noname -0.0232 10 C6 -2.9799 7.9160 -3.0766 C.3 1 noname -0.0502 11 C7 -6.5056 8.0802 -3.1617 C.3 1 noname -0.0418 12 C8 -1.3196 8.3012 -1.2176 C.3 1 noname -0.0624 13 C9 -7.8072 8.0519 -2.3580 C.3 1 noname -0.0624 14 C10 -6.7121 8.8981 -4.4381 C.3 1 noname -0.0624 15 C11 -6.4913 7.5293 0.9588 C.2 1 noname 0.1412 16 C12 -6.0701 6.1314 0.9510 C.3 1 noname 0.0419 17 C13 -5.3353 5.8128 2.2547 C.3 1 noname 0.0307 18 C14 -4.9141 4.4149 2.2469 C.2 1 noname 0.0404 19 C15 -5.4911 2.2207 1.5219 C.3 1 noname -0.0061 20 C16 -7.1267 3.6346 2.6577 C.3 1 noname -0.0061 21 H1 -5.7603 9.7130 -2.0123 H 1 noname 0.0332 22 H2 -5.3866 6.8651 -1.2659 H 1 noname 0.0612 23 H3 -4.5118 8.8846 -4.3053 H 1 noname 0.0270 24 H4 -3.7706 9.8995 -3.0241 H 1 noname 0.0270 25 H5 -2.4442 6.5516 -1.5632 H 1 noname 0.0301 26 H6 -3.5989 7.1702 0.3246 H 1 noname 0.0296 27 H7 -3.5050 8.9197 -0.1093 H 1 noname 0.0296 28 H8 -3.2040 6.9801 -3.5884 H 1 noname 0.0269 29 H9 -2.0948 8.2965 -3.5865 H 1 noname 0.0269 30 H10 -6.2190 7.0621 -3.4250 H 1 noname 0.0301 31 H11 -0.5818 8.1015 -1.9946 H 1 noname 0.0233 32 H12 -1.4744 9.3767 -1.1313 H 1 noname 0.0233 33 H13 -0.9609 7.9083 -0.2663 H 1 noname 0.0233 34 H14 -7.4998 8.4426 -5.0382 H 1 noname 0.0233 35 H15 -6.9987 9.9163 -4.1749 H 1 noname 0.0233 36 H16 -5.7848 8.9183 -5.0107 H 1 noname 0.0233 37 H17 -8.5949 7.5964 -2.9580 H 1 noname 0.0233 38 H18 -8.0938 9.0701 -2.0947 H 1 noname 0.0233 39 H19 -7.6601 7.4692 -1.4486 H 1 noname 0.0233 40 H20 -6.9458 5.4885 0.8611 H 1 noname 0.0377 41 H21 -5.4035 5.9574 0.1064 H 1 noname 0.0377 42 H22 -6.0020 5.9868 3.0993 H 1 noname 0.0366 43 H23 -4.4596 6.4556 2.3446 H 1 noname 0.0366 44 H24 -7.8542 3.5404 1.8516 H 1 noname 0.0399 45 H25 -7.3313 2.8842 3.4214 H 1 noname 0.0399 46 H26 -7.1985 4.6294 3.0975 H 1 noname 0.0399 47 H27 -6.1413 2.0596 0.6620 H 1 noname 0.0399 48 H28 -5.6184 1.4034 2.2319 H 1 noname 0.0399 49 H29 -4.4532 2.2562 1.1910 H 1 noname 0.0399 @BOND 1 6 1 1 2 1 15 1 3 2 15 2 4 3 18 2 5 4 18 1 6 4 19 1 7 4 20 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 21 1 12 6 9 1 13 6 22 1 14 7 10 1 15 7 23 1 16 7 24 1 17 8 9 1 18 8 10 1 19 8 12 1 20 8 25 1 21 9 26 1 22 9 27 1 23 10 28 1 24 10 29 1 25 11 13 1 26 11 14 1 27 11 30 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 37 1 32 13 38 1 33 13 39 1 34 14 34 1 35 14 35 1 36 14 36 1 37 15 16 1 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 42 1 43 17 43 1 44 19 47 1 45 19 48 1 46 19 49 1 47 20 44 1 48 20 45 1 49 20 46 1 @SUBSTRUCTURE 1 noname 1