@MOLECULE 101262727 82 86 1 SMALL USER_CHARGES @ATOM 1 O1 0.0175 2.5580 0.7511 O.3 1 noname -0.2568 2 O2 -2.6445 3.6197 0.3315 O.3 1 noname -0.2664 3 O3 0.2104 -1.5897 0.8412 O.2 1 noname -0.2934 4 O4 2.4782 4.5789 -3.4212 O.3 1 noname -0.2672 5 O5 4.9224 5.1489 -2.3218 O.3 1 noname -0.2760 6 O6 -4.8829 -1.0931 -4.6546 O.2 1 noname -0.2991 7 O7 4.9427 -6.9479 5.2634 O.3 1 noname -0.2861 8 O8 -10.6366 -1.1936 -10.7820 O.3 1 noname -0.2861 9 N1 2.3834 -1.0835 1.0753 N.3 1 noname -0.0769 10 N2 -5.7599 0.8786 -5.2679 N.3 1 noname -0.0803 11 C1 0.9157 0.4843 -0.2393 C.3 1 noname 0.0912 12 C2 1.2397 1.8457 0.4884 C.3 1 noname 0.1047 13 C3 -0.4784 0.7531 -0.5992 C.2 1 noname -0.0057 14 C4 -0.9192 1.9540 -0.0114 C.2 1 noname 0.0348 15 C5 2.2491 2.7511 -0.2819 C.2 1 noname -0.0450 16 C6 1.1587 -0.8103 0.6051 C.2 1 noname 0.0425 17 C7 -1.2886 0.0675 -1.5554 C.2 1 noname -0.0427 18 C8 -2.2035 2.5082 -0.2951 C.2 1 noname 0.0318 19 C9 -2.5449 0.6358 -1.8924 C.2 1 noname -0.0436 20 C10 -2.9970 1.8410 -1.2640 C.2 1 noname -0.0098 21 C11 1.9089 3.2689 -1.5262 C.2 1 noname -0.0102 22 C12 3.4891 3.0403 0.2758 C.2 1 noname -0.0512 23 C13 2.6024 -2.2502 1.8363 C.3 1 noname 0.0067 24 C14 2.8086 4.0759 -2.2127 C.2 1 noname 0.0270 25 C15 4.3888 3.8473 -0.4107 C.2 1 noname -0.0204 26 C16 4.0746 -2.3226 2.2465 C.3 1 noname -0.0148 27 C17 -3.3289 0.0286 -2.8231 C.2 1 noname -0.0186 28 C18 4.0486 4.3651 -1.6550 C.2 1 noname 0.0243 29 C19 4.3013 -3.5307 3.0344 C.2 1 noname -0.0663 30 C20 -2.2595 4.7665 -0.4120 C.3 1 noname 0.0424 31 C21 -4.1493 0.7545 -3.5773 C.2 1 noname 0.0263 32 C22 5.5717 -3.8140 3.5221 C.2 1 noname -0.0477 33 C23 3.2468 -4.3974 3.2969 C.2 1 noname -0.0477 34 C24 -4.9333 0.1472 -4.5080 C.2 1 noname 0.0147 35 C25 1.8434 5.8378 -3.2525 C.3 1 noname 0.0424 36 C26 5.7876 -4.9642 4.2723 C.2 1 noname -0.0313 37 C27 3.4627 -5.5475 4.0471 C.2 1 noname -0.0313 38 C28 -6.5728 0.2491 -6.2329 C.3 1 noname 0.0070 39 C29 4.7331 -5.8309 4.5348 C.2 1 noname -0.0019 40 C30 -7.4141 1.3023 -6.9565 C.3 1 noname -0.0148 41 C31 -8.2558 0.6504 -7.9557 C.2 1 noname -0.0663 42 C32 -9.1132 1.4091 -8.7439 C.2 1 noname -0.0477 43 C33 -8.1996 -0.7289 -8.1186 C.2 1 noname -0.0477 44 C34 -9.9145 0.7885 -9.6952 C.2 1 noname -0.0313 45 C35 -9.0009 -1.3495 -9.0699 C.2 1 noname -0.0313 46 C36 -9.8584 -0.5908 -9.8582 C.2 1 noname -0.0019 47 H1 1.4397 0.3631 -1.1923 H 1 noname 0.0479 48 H2 1.6824 1.7110 1.4707 H 1 noname 0.0672 49 H3 -0.9739 -0.8035 -1.9828 H 1 noname 0.0633 50 H4 -3.9064 2.2269 -1.5179 H 1 noname 0.0657 51 H5 3.1193 -0.4787 0.8921 H 1 noname 0.1310 52 H6 0.9991 3.0567 -1.9354 H 1 noname 0.0654 53 H7 3.7387 2.6604 1.1889 H 1 noname 0.0627 54 H8 1.9773 -2.2244 2.7289 H 1 noname 0.0436 55 H9 2.3479 -3.1262 1.2397 H 1 noname 0.0436 56 H10 5.2986 4.0595 -0.0014 H 1 noname 0.0651 57 H11 4.3291 -1.4466 2.8431 H 1 noname 0.0329 58 H12 4.6996 -2.3484 1.3539 H 1 noname 0.0329 59 H13 -3.2890 -0.9538 -2.9392 H 1 noname 0.0630 60 H14 -2.6156 5.6639 0.0939 H 1 noname 0.0535 61 H15 -2.6946 4.7153 -1.4101 H 1 noname 0.0535 62 H16 -1.1729 4.8007 -0.4906 H 1 noname 0.0535 63 H17 -4.1893 1.7368 -3.4613 H 1 noname 0.0674 64 H18 5.7402 5.2508 -1.7916 H 1 noname 0.2183 65 H19 6.3456 -3.1780 3.3295 H 1 noname 0.0626 66 H20 2.3146 -4.1894 2.9390 H 1 noname 0.0626 67 H21 1.5766 6.2438 -4.2282 H 1 noname 0.0535 68 H22 0.9422 5.7127 -2.6522 H 1 noname 0.0535 69 H23 2.5241 6.5232 -2.7475 H 1 noname 0.0535 70 H24 6.7198 -5.1721 4.6302 H 1 noname 0.0650 71 H25 2.6888 -6.1835 4.2397 H 1 noname 0.0650 72 H26 -5.7991 1.8411 -5.1542 H 1 noname 0.1313 73 H27 -7.2313 -0.4673 -5.7417 H 1 noname 0.0436 74 H28 -5.9432 -0.2716 -6.9544 H 1 noname 0.0436 75 H29 -8.0437 1.8230 -6.2350 H 1 noname 0.0329 76 H30 -6.7556 2.0187 -7.4477 H 1 noname 0.0329 77 H31 -9.1544 2.4212 -8.6244 H 1 noname 0.0626 78 H32 -7.5705 -1.2856 -7.5402 H 1 noname 0.0626 79 H33 5.8857 -6.9943 5.5261 H 1 noname 0.2181 80 H34 -10.5437 1.3452 -10.2736 H 1 noname 0.0650 81 H35 -8.9598 -2.3616 -9.1895 H 1 noname 0.0650 82 H36 -11.1755 -0.5189 -11.2455 H 1 noname 0.2181 @BOND 1 1 12 1 2 1 14 1 3 2 18 1 4 2 30 1 5 3 16 2 6 4 24 1 7 4 35 1 8 5 28 1 9 5 64 1 10 6 34 2 11 7 39 1 12 7 79 1 13 8 46 1 14 8 82 1 15 9 16 1 16 9 23 1 17 9 51 1 18 10 34 1 19 10 38 1 20 10 72 1 21 11 12 1 22 11 13 1 23 11 16 1 24 11 47 1 25 12 15 1 26 12 48 1 27 13 14 2 28 13 17 1 29 14 18 1 30 15 21 2 31 15 22 1 32 17 19 2 33 17 49 1 34 18 20 2 35 19 20 1 36 19 27 1 37 20 50 1 38 21 24 1 39 21 52 1 40 22 25 2 41 22 53 1 42 23 26 1 43 23 54 1 44 23 55 1 45 24 28 2 46 25 28 1 47 25 56 1 48 26 29 1 49 26 57 1 50 26 58 1 51 27 31 2 52 27 59 1 53 29 32 2 54 29 33 1 55 30 60 1 56 30 61 1 57 30 62 1 58 31 34 1 59 31 63 1 60 32 36 1 61 32 65 1 62 33 37 2 63 33 66 1 64 35 67 1 65 35 68 1 66 35 69 1 67 36 39 2 68 36 70 1 69 37 39 1 70 37 71 1 71 38 40 1 72 38 73 1 73 38 74 1 74 40 41 1 75 40 75 1 76 40 76 1 77 41 42 2 78 41 43 1 79 42 44 1 80 42 77 1 81 43 45 2 82 43 78 1 83 44 46 2 84 44 80 1 85 45 46 1 86 45 81 1 @SUBSTRUCTURE 1 noname 1