@MOLECULE 90478669 58 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.1346 -8.1309 11.1991 O.2 1 noname -0.2985 2 N1 2.7920 -6.7421 10.6012 N.3 1 noname -0.0909 3 C1 1.3808 -0.0861 0.2584 C.3 1 noname -0.0383 4 C2 0.5567 0.3214 -0.9645 C.3 1 noname -0.0383 5 C3 0.6158 1.2389 0.2584 C.3 1 noname -0.0470 6 C4 0.6053 -1.1228 1.0737 C.3 1 noname -0.0501 7 C5 -0.7684 -0.4436 -0.9645 C.3 1 noname -0.0501 8 C6 1.4294 -1.5303 2.2967 C.3 1 noname -0.0530 9 C7 -1.5925 -0.0361 -2.1874 C.3 1 noname -0.0530 10 C8 0.6539 -2.5670 3.1120 C.3 1 noname -0.0533 11 C9 -2.9175 -0.8011 -2.1874 C.3 1 noname -0.0533 12 C10 1.4780 -2.9745 4.3349 C.3 1 noname -0.0533 13 C11 -3.7417 -0.3936 -3.4104 C.3 1 noname -0.0535 14 C12 0.7025 -4.0112 5.1502 C.3 1 noname -0.0533 15 C13 -5.0667 -1.1586 -3.4104 C.3 1 noname -0.0561 16 C14 1.5266 -4.4187 6.3731 C.3 1 noname -0.0533 17 C15 0.7511 -5.4553 7.1884 C.3 1 noname -0.0528 18 C16 -5.8909 -0.7511 -4.6333 C.3 1 noname -0.0654 19 C17 1.5753 -5.8628 8.4114 C.3 1 noname -0.0450 20 C18 0.7997 -6.8995 9.2266 C.3 1 noname 0.0209 21 C19 1.5861 -7.2884 10.3936 C.2 1 noname 0.0325 22 H1 2.4571 0.0828 0.2939 H 1 noname 0.0305 23 H2 0.9135 0.9205 -1.8022 H 1 noname 0.0305 24 H3 -0.3000 1.1297 0.8393 H 1 noname 0.0272 25 H4 1.2045 2.1516 0.1658 H 1 noname 0.0272 26 H5 -0.3418 -0.6935 1.4005 H 1 noname 0.0269 27 H6 0.4127 -2.0003 0.4565 H 1 noname 0.0269 28 H7 -1.3240 -0.2078 -0.0569 H 1 noname 0.0269 29 H8 -0.5695 -1.5147 -1.0009 H 1 noname 0.0269 30 H9 1.6220 -0.6528 2.9139 H 1 noname 0.0266 31 H10 2.3765 -1.9596 1.9699 H 1 noname 0.0266 32 H11 -1.7914 1.0350 -2.1511 H 1 noname 0.0266 33 H12 -1.0369 -0.2719 -3.0950 H 1 noname 0.0266 34 H13 -0.2932 -2.1377 3.4387 H 1 noname 0.0266 35 H14 0.4613 -3.4445 2.4948 H 1 noname 0.0266 36 H15 -3.4732 -0.5653 -1.2798 H 1 noname 0.0266 37 H16 -2.7187 -1.8722 -2.2238 H 1 noname 0.0266 38 H17 1.6706 -2.0969 4.9521 H 1 noname 0.0266 39 H18 2.4251 -3.4038 4.0081 H 1 noname 0.0266 40 H19 -3.9406 0.6775 -3.3740 H 1 noname 0.0266 41 H20 -3.1861 -0.6294 -4.3180 H 1 noname 0.0266 42 H21 -0.2446 -3.5818 5.4770 H 1 noname 0.0266 43 H22 0.5099 -4.8887 4.5330 H 1 noname 0.0266 44 H23 -5.6224 -0.9228 -2.5028 H 1 noname 0.0264 45 H24 -4.8679 -2.2297 -3.4467 H 1 noname 0.0264 46 H25 1.7192 -3.5411 6.9903 H 1 noname 0.0266 47 H26 2.4738 -4.8480 6.0463 H 1 noname 0.0266 48 H27 -0.1960 -5.0260 7.5152 H 1 noname 0.0267 49 H28 0.5585 -6.3329 6.5712 H 1 noname 0.0267 50 H29 -6.8349 -1.2961 -4.6333 H 1 noname 0.0230 51 H30 -6.0898 0.3200 -4.5969 H 1 noname 0.0230 52 H31 -5.3352 -0.9869 -5.5409 H 1 noname 0.0230 53 H32 1.7678 -4.9853 9.0285 H 1 noname 0.0271 54 H33 2.5224 -6.2922 8.0846 H 1 noname 0.0271 55 H34 -0.1474 -6.4702 9.5534 H 1 noname 0.0361 56 H35 0.6071 -7.7771 8.6095 H 1 noname 0.0361 57 H36 3.1424 -6.0883 9.9762 H 1 noname 0.1271 58 H37 3.3145 -7.0005 11.3765 H 1 noname 0.1271 @BOND 1 1 21 2 2 2 21 1 3 2 57 1 4 2 58 1 5 3 4 1 6 3 5 1 7 3 6 1 8 3 22 1 9 4 5 1 10 4 7 1 11 4 23 1 12 5 24 1 13 5 25 1 14 6 8 1 15 6 26 1 16 6 27 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 11 1 24 9 32 1 25 9 33 1 26 10 12 1 27 10 34 1 28 10 35 1 29 11 13 1 30 11 36 1 31 11 37 1 32 12 14 1 33 12 38 1 34 12 39 1 35 13 15 1 36 13 40 1 37 13 41 1 38 14 16 1 39 14 42 1 40 14 43 1 41 15 18 1 42 15 44 1 43 15 45 1 44 16 17 1 45 16 46 1 46 16 47 1 47 17 19 1 48 17 48 1 49 17 49 1 50 18 50 1 51 18 51 1 52 18 52 1 53 19 20 1 54 19 53 1 55 19 54 1 56 20 21 1 57 20 55 1 58 20 56 1 @SUBSTRUCTURE 1 noname 1