@MOLECULE 78358488 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.0026 2.1242 -0.8919 O.3 1 noname -0.2022 2 O2 -3.1235 -0.5491 -1.7383 O.3 1 noname -0.1947 3 O3 -5.5475 1.8128 -0.9561 O.3 1 noname -0.3793 4 O4 -0.6818 4.2810 -0.7521 O.2 1 noname -0.2525 5 O5 -4.8196 0.3287 -3.0047 O.2 1 noname -0.2420 6 N1 1.0840 -0.4995 -0.0436 N.3 1 noname -0.2902 7 C1 -0.3507 -0.1718 -0.0553 C.3 1 noname 0.0604 8 C2 -0.1306 1.3408 0.3134 C.3 1 noname 0.0879 9 C3 1.0524 1.3386 1.3375 C.3 1 noname -0.0113 10 C4 1.7383 -0.0194 1.1782 C.3 1 noname 0.0018 11 C5 -0.6822 -0.8625 -1.3380 C.2 1 noname -0.0412 12 C6 1.2698 -1.8487 -0.5590 C.3 1 noname 0.0175 13 C7 -1.9454 2.9584 -2.2793 C.3 1 noname 0.0532 14 C8 -3.4479 2.9730 -1.7455 C.3 1 noname 0.0066 15 C9 0.2438 -1.8176 -1.5492 C.2 1 noname -0.0530 16 C10 -4.1312 1.6629 -1.1667 C.3 1 noname 0.1504 17 C11 -1.6519 3.8267 -3.5882 C.3 1 noname -0.0345 18 C12 -1.8291 -0.8149 -2.2955 C.3 1 noname 0.0792 19 C13 -0.8809 3.1414 -1.2346 C.2 1 noname 0.1434 20 C14 -3.7437 4.2152 -0.8642 C.3 1 noname -0.0584 21 C15 -4.0119 0.4717 -2.0524 C.2 1 noname 0.1579 22 C16 -3.7206 1.2960 0.2627 C.3 1 noname -0.0260 23 C17 -0.1964 3.8616 -4.1105 C.3 1 noname -0.0620 24 C18 -2.4082 3.3495 -4.8427 C.3 1 noname -0.0620 25 H1 -0.8645 -0.6727 0.7799 H 1 noname 0.0543 26 H2 -0.9464 1.7371 0.9378 H 1 noname 0.0630 27 H3 0.6609 1.4170 2.3464 H 1 noname 0.0307 28 H4 1.7664 2.1461 1.2128 H 1 noname 0.0307 29 H5 1.5455 -0.6776 2.0227 H 1 noname 0.0431 30 H6 2.8237 0.0681 1.0685 H 1 noname 0.0431 31 H7 1.1035 -2.6272 0.1840 H 1 noname 0.0475 32 H8 2.2388 -1.9695 -1.0180 H 1 noname 0.0475 33 H9 -1.7871 1.9481 -2.5883 H 1 noname 0.0415 34 H10 -4.0358 3.1329 -2.6234 H 1 noname 0.0343 35 H11 0.2343 -2.4684 -2.2991 H 1 noname 0.0590 36 H12 -1.9136 4.8775 -3.4535 H 1 noname 0.0305 37 H13 -1.9409 -1.7824 -2.8055 H 1 noname 0.0621 38 H14 -1.6367 -0.1358 -3.1188 H 1 noname 0.0621 39 H15 -4.8133 4.3293 -0.6383 H 1 noname 0.0235 40 H16 -3.4290 5.1135 -1.3909 H 1 noname 0.0235 41 H17 -3.1911 4.1694 0.0858 H 1 noname 0.0235 42 H18 -2.7027 0.9232 0.2526 H 1 noname 0.0265 43 H19 -4.3870 0.5228 0.6451 H 1 noname 0.0265 44 H20 -3.7935 2.1759 0.9019 H 1 noname 0.0265 45 H21 -0.1450 4.4872 -5.0016 H 1 noname 0.0233 46 H22 0.1252 2.8499 -4.3579 H 1 noname 0.0233 47 H23 0.4563 4.2722 -3.3401 H 1 noname 0.0233 48 H24 -2.1539 3.9912 -5.6862 H 1 noname 0.0233 49 H25 -3.4817 3.3978 -4.6600 H 1 noname 0.0233 50 H26 -2.1241 2.3219 -5.0693 H 1 noname 0.0233 51 H27 -5.9837 2.0245 -1.8077 H 1 noname 0.2115 @BOND 1 1 8 1 2 1 19 1 3 2 18 1 4 2 21 1 5 16 3 1 6 3 51 1 7 4 19 2 8 5 21 2 9 6 7 1 10 6 10 1 11 6 12 1 12 7 8 1 13 7 11 1 14 7 25 1 15 8 9 1 16 8 26 1 17 9 10 1 18 9 27 1 19 9 28 1 20 10 29 1 21 10 30 1 22 11 15 2 23 11 18 1 24 12 15 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 17 1 29 13 19 1 30 13 33 1 31 14 16 1 32 14 20 1 33 14 34 1 34 15 35 1 35 16 21 1 36 16 22 1 37 17 23 1 38 17 24 1 39 17 36 1 40 18 37 1 41 18 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 @SUBSTRUCTURE 1 noname 1