@MOLECULE 76956260 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6571 2.4723 -1.5564 O.3 1 noname -0.1912 2 O2 0.3118 1.0717 -2.6803 O.3 1 noname -0.3474 3 O3 -1.0030 -2.3148 -0.2554 O.2 1 noname -0.2660 4 O4 2.7609 2.4662 -3.6896 O.2 1 noname -0.2463 5 O5 6.5536 2.0772 -2.1835 O.2 1 noname -0.2870 6 N1 0.3529 -0.3130 -0.2671 N.3 1 noname -0.1143 7 N2 0.9419 -0.0809 -2.3602 N.3 1 noname -0.1231 8 N3 4.8348 3.2566 -1.3197 N.3 1 noname 0.0472 9 N4 5.2795 5.4994 -0.6053 N.2 1 noname -0.2263 10 C1 1.8768 1.4717 -0.5495 C.3 1 noname 0.1382 11 C2 1.4977 0.0247 -1.0008 C.3 1 noname 0.1327 12 C3 3.3756 1.5467 -0.2136 C.3 1 noname 0.0103 13 C4 0.8752 1.7383 0.5141 C.2 1 noname -0.0110 14 C5 3.9510 2.0973 -1.5235 C.3 1 noname 0.1124 15 C6 -0.0520 0.6684 0.5765 C.2 1 noname -0.0048 16 C7 -0.0387 -1.1760 -2.3024 C.3 1 noname 0.1082 17 C8 -0.3406 -1.4142 -0.8145 C.2 1 noname 0.1486 18 C9 2.7620 2.3650 -2.4437 C.2 1 noname 0.1537 19 C10 0.6627 2.9574 1.2422 C.2 1 noname -0.0383 20 C11 -1.2666 0.7694 1.3301 C.2 1 noname -0.0288 21 C12 0.5478 -2.4388 -2.9419 C.3 1 noname -0.0386 22 C13 -0.5446 3.0596 1.9890 C.2 1 noname -0.0559 23 C14 -1.4953 1.9888 2.0242 C.2 1 noname -0.0522 24 C15 6.1682 3.1594 -1.6906 C.2 1 noname 0.0543 25 C16 4.3983 4.4593 -0.7630 C.2 1 noname -0.0147 26 C17 7.1292 4.1978 -1.5522 C.2 1 noname 0.0267 27 C18 6.6014 5.4017 -0.9782 C.2 1 noname 0.0383 28 C19 8.2164 4.2583 -2.4162 C.2 1 noname -0.0062 29 C20 7.4356 6.5021 -0.8189 C.2 1 noname -0.0071 30 C21 8.7921 5.4854 -2.7240 C.2 1 noname -0.0452 31 C22 8.5682 6.5639 -1.7398 C.2 1 noname -0.0329 32 H1 2.3128 -0.7079 -0.8828 H 1 noname 0.0706 33 H2 3.5331 2.2712 0.5854 H 1 noname 0.0323 34 H3 3.8061 0.5916 0.0876 H 1 noname 0.0323 35 H4 4.4146 1.2369 -2.0037 H 1 noname 0.0586 36 H5 -0.9450 -0.8792 -2.8311 H 1 noname 0.0587 37 H6 1.3453 3.7152 1.2250 H 1 noname 0.0627 38 H7 -1.9366 0.0012 1.3668 H 1 noname 0.0639 39 H8 -0.1852 -3.2441 -2.8945 H 1 noname 0.0252 40 H9 0.7980 -2.2361 -3.9833 H 1 noname 0.0252 41 H10 1.4479 -2.7345 -2.4030 H 1 noname 0.0252 42 H11 -0.0581 1.0014 -3.5851 H 1 noname 0.2378 43 H12 -0.7372 3.9146 2.5109 H 1 noname 0.0622 44 H13 -2.3560 2.1037 2.5594 H 1 noname 0.0623 45 H14 3.4259 4.5652 -0.4737 H 1 noname 0.0979 46 H15 8.5918 3.4021 -2.8243 H 1 noname 0.0631 47 H16 7.2689 7.2157 -0.1094 H 1 noname 0.0645 48 H17 9.3345 5.6319 -3.5753 H 1 noname 0.0622 49 H18 9.2086 7.3569 -1.7028 H 1 noname 0.0623 @BOND 1 10 1 1 2 1 18 1 3 2 7 1 4 2 42 1 5 3 17 2 6 4 18 2 7 5 24 2 8 6 11 1 9 6 15 1 10 6 17 1 11 7 11 1 12 7 16 1 13 14 8 1 14 8 24 1 15 8 25 1 16 9 25 2 17 9 27 1 18 10 11 1 19 10 12 1 20 10 13 1 21 11 32 1 22 12 14 1 23 12 33 1 24 12 34 1 25 13 15 1 26 13 19 2 27 14 18 1 28 14 35 1 29 15 20 2 30 16 17 1 31 16 21 1 32 16 36 1 33 19 22 1 34 19 37 1 35 20 23 1 36 20 38 1 37 21 39 1 38 21 40 1 39 21 41 1 40 22 23 2 41 22 43 1 42 23 44 1 43 24 26 1 44 25 45 1 45 26 27 1 46 26 28 2 47 27 29 2 48 28 30 1 49 28 46 1 50 29 31 1 51 29 47 1 52 30 31 2 53 30 48 1 54 31 49 1 @SUBSTRUCTURE 1 noname 1