@MOLECULE 71587762 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.7614 3.9447 0.1557 O.3 1 noname -0.2749 2 O2 -3.6813 -6.0246 2.6965 O.3 1 noname -0.3786 3 O3 -2.0402 -5.7866 -1.5515 O.2 1 noname -0.2948 4 N1 3.8359 7.2467 3.0377 N.3 1 noname -0.2978 5 N2 -3.5514 -5.2682 0.1067 N.3 1 noname -0.0648 6 C1 4.2732 7.5048 4.4433 C.3 1 noname 0.0071 7 C2 2.9683 8.4283 2.7318 C.3 1 noname 0.0071 8 C3 4.7317 8.9722 4.3485 C.3 1 noname -0.0363 9 C4 3.7476 9.6155 3.3546 C.3 1 noname -0.0363 10 C5 3.2094 5.8977 2.9143 C.3 1 noname 0.0010 11 C6 3.1288 7.3517 5.5061 C.3 1 noname -0.0495 12 C7 2.6975 8.7156 1.2536 C.3 1 noname -0.0495 13 C8 2.8379 5.4543 1.5074 C.3 1 noname -0.0162 14 C9 2.2284 4.0786 1.4917 C.3 1 noname 0.0546 15 C10 1.2151 2.7248 0.0974 C.2 1 noname 0.0030 16 C11 -3.9387 -6.6479 0.3028 C.3 1 noname 0.0297 17 C12 -4.1939 -4.3127 0.9870 C.3 1 noname 0.0297 18 C13 2.0281 1.6273 -0.2225 C.2 1 noname -0.0259 19 C14 -0.1577 2.5561 0.3286 C.2 1 noname -0.0259 20 C15 -3.5379 -4.6063 2.3696 C.3 1 noname 0.0600 21 C16 -3.2831 -7.0003 1.6791 C.3 1 noname 0.0600 22 C17 0.0753 0.1340 -0.1048 C.2 1 noname -0.0518 23 C18 1.4645 0.3522 -0.3115 C.2 1 noname -0.0359 24 C19 -0.7055 1.2729 0.2547 C.2 1 noname -0.0359 25 C20 -2.5210 -4.9350 -0.7666 C.2 1 noname 0.0155 26 C21 -0.5198 -1.1592 -0.2986 C.2 1 noname -0.0242 27 C22 -1.8180 -3.7041 -0.7089 C.2 1 noname -0.0120 28 C23 -2.5068 -2.4916 -0.8948 C.2 1 noname -0.0135 29 C24 -0.4434 -3.6309 -0.3823 C.2 1 noname -0.0135 30 C25 -1.8812 -1.2671 -0.6819 C.2 1 noname -0.0342 31 C26 0.1912 -2.3896 -0.1736 C.2 1 noname -0.0342 32 H1 5.1118 6.8472 4.7151 H 1 noname 0.0464 33 H2 1.9706 8.3268 3.1825 H 1 noname 0.0464 34 H3 4.6749 9.4645 5.3202 H 1 noname 0.0283 35 H4 5.7514 9.0388 3.9537 H 1 noname 0.0283 36 H5 3.0698 10.3138 3.8579 H 1 noname 0.0283 37 H6 4.3129 10.1623 2.5923 H 1 noname 0.0283 38 H7 2.2504 5.8870 3.4391 H 1 noname 0.0431 39 H8 3.8981 5.1617 3.3613 H 1 noname 0.0431 40 H9 3.5053 7.5453 6.4976 H 1 noname 0.0246 41 H10 2.3118 8.0556 5.3467 H 1 noname 0.0246 42 H11 2.7217 6.3438 5.5141 H 1 noname 0.0246 43 H12 2.0602 9.6016 1.1884 H 1 noname 0.0246 44 H13 2.1155 7.9549 0.7828 H 1 noname 0.0246 45 H14 3.6621 8.8000 0.7451 H 1 noname 0.0246 46 H15 2.0169 6.0536 1.1688 H 1 noname 0.0303 47 H16 3.6745 5.4957 0.8099 H 1 noname 0.0303 48 H17 1.3815 4.0485 2.1773 H 1 noname 0.0572 49 H18 2.9301 3.2941 1.7750 H 1 noname 0.0572 50 H19 -5.0234 -6.7119 0.3900 H 1 noname 0.0459 51 H20 -3.5236 -7.3294 -0.4397 H 1 noname 0.0459 52 H21 -5.2614 -4.5268 1.0385 H 1 noname 0.0459 53 H22 -3.9747 -3.2744 0.7379 H 1 noname 0.0459 54 H23 3.0278 1.7691 -0.3919 H 1 noname 0.0650 55 H24 -0.7487 3.3634 0.5522 H 1 noname 0.0650 56 H25 -3.5994 -7.9967 1.9877 H 1 noname 0.0580 57 H26 -2.2022 -6.9451 1.5497 H 1 noname 0.0580 58 H27 -4.0248 -4.0053 3.1376 H 1 noname 0.0580 59 H28 -2.4773 -4.3687 2.2878 H 1 noname 0.0580 60 H29 2.0909 -0.4083 -0.5570 H 1 noname 0.0630 61 H30 -1.6977 1.1990 0.4663 H 1 noname 0.0630 62 H31 -3.4841 -2.5010 -1.1777 H 1 noname 0.0630 63 H32 0.1133 -4.4841 -0.2688 H 1 noname 0.0630 64 H33 -2.4529 -0.4369 -0.8320 H 1 noname 0.0629 65 H34 1.1820 -2.3900 0.0819 H 1 noname 0.0629 @BOND 1 1 14 1 2 1 15 1 3 2 20 1 4 2 21 1 5 3 25 2 6 4 6 1 7 4 7 1 8 4 10 1 9 5 16 1 10 5 17 1 11 5 25 1 12 6 8 1 13 6 11 1 14 6 32 1 15 7 9 1 16 7 12 1 17 7 33 1 18 8 9 1 19 8 34 1 20 8 35 1 21 9 36 1 22 9 37 1 23 10 13 1 24 10 38 1 25 10 39 1 26 11 40 1 27 11 41 1 28 11 42 1 29 12 43 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 48 1 36 14 49 1 37 15 18 2 38 15 19 1 39 16 21 1 40 16 50 1 41 16 51 1 42 17 20 1 43 17 52 1 44 17 53 1 45 18 23 1 46 18 54 1 47 19 24 2 48 19 55 1 49 20 58 1 50 20 59 1 51 21 56 1 52 21 57 1 53 22 23 2 54 22 24 1 55 22 26 1 56 23 60 1 57 24 61 1 58 25 27 1 59 26 30 2 60 26 31 1 61 27 28 2 62 27 29 1 63 28 30 1 64 28 62 1 65 29 31 2 66 29 63 1 67 30 64 1 68 31 65 1 @SUBSTRUCTURE 1 noname 1