@MOLECULE 112500493 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.3589 1.0762 -4.0442 O.3 1 noname -0.2739 2 O2 -3.9941 2.0387 -11.0607 O.3 1 noname -0.2670 3 O3 -3.6500 4.5475 -9.9740 O.3 1 noname -0.2758 4 N1 5.4143 3.9350 -3.0077 N.3 1 noname -0.3070 5 C1 -0.3213 0.0872 -8.2532 C.2 1 noname -0.0303 6 C2 -0.3737 -1.2594 -8.5837 C.2 1 noname -0.0268 7 C3 0.6185 0.4043 -7.2140 C.2 1 noname -0.0510 8 C4 -1.4089 -1.7576 -9.4984 C.3 1 noname -0.0295 9 C5 -1.1177 1.2324 -8.7861 C.2 1 noname -0.0435 10 C6 0.4584 -2.3891 -8.1270 C.2 1 noname -0.0426 11 C7 0.1996 0.9252 -5.9598 C.2 1 noname -0.0352 12 C8 2.0122 0.1689 -7.3691 C.2 1 noname -0.0352 13 C9 -2.1040 1.2059 -9.8562 C.2 1 noname -0.0075 14 C10 -2.8421 -1.9287 -8.9656 C.3 1 noname -0.0612 15 C11 -0.9659 2.5744 -8.3134 C.2 1 noname -0.0483 16 C12 2.4811 0.8973 -5.0781 C.2 1 noname 0.0033 17 C13 1.1100 1.1684 -4.9146 C.2 1 noname -0.0255 18 C14 2.9186 0.3984 -6.3183 C.2 1 noname -0.0255 19 C15 0.9724 -3.4215 -8.9812 C.2 1 noname -0.0482 20 C16 0.7744 -2.6012 -6.7556 C.2 1 noname -0.0482 21 C17 -3.0015 2.2475 -10.1725 C.2 1 noname 0.0280 22 C18 4.8805 2.5778 -2.9485 C.3 1 noname 0.0217 23 C19 3.8929 2.4016 -4.0968 C.3 1 noname 0.0661 24 C20 -1.7682 3.6638 -8.7067 C.2 1 noname -0.0194 25 C21 -2.8349 3.5076 -9.5929 C.2 1 noname 0.0263 26 C22 1.6480 -4.5716 -8.5038 C.2 1 noname -0.0580 27 C23 1.5030 -3.7125 -6.2788 C.2 1 noname -0.0580 28 C24 1.9178 -4.7213 -7.1449 C.2 1 noname -0.0602 29 C25 6.3662 4.1323 -1.9157 C.3 1 noname -0.0135 30 C26 6.0919 4.1369 -4.2873 C.3 1 noname -0.0135 31 C27 -5.1490 1.5722 -10.3789 C.3 1 noname 0.0424 32 H1 -1.4266 -1.1413 -10.3973 H 1 noname 0.0313 33 H2 -1.1203 -2.7782 -9.7498 H 1 noname 0.0313 34 H3 -0.7799 1.1634 -5.7915 H 1 noname 0.0630 35 H4 2.3791 -0.2143 -8.2411 H 1 noname 0.0630 36 H5 -2.2156 0.3944 -10.4653 H 1 noname 0.0657 37 H6 -3.4837 -2.3039 -9.7628 H 1 noname 0.0234 38 H7 -3.2183 -0.9662 -8.6190 H 1 noname 0.0234 39 H8 -2.8396 -2.6374 -8.1374 H 1 noname 0.0234 40 H9 -0.2241 2.8279 -7.6508 H 1 noname 0.0630 41 H10 0.7785 1.5551 -4.0280 H 1 noname 0.0650 42 H11 3.9110 0.1929 -6.4501 H 1 noname 0.0650 43 H12 0.8541 -3.3808 -9.9914 H 1 noname 0.0629 44 H13 0.4710 -1.9506 -6.0455 H 1 noname 0.0629 45 H14 4.3644 2.4314 -1.9997 H 1 noname 0.0454 46 H15 5.6716 1.8317 -3.0224 H 1 noname 0.0454 47 H16 3.0832 3.1240 -3.9936 H 1 noname 0.0585 48 H17 4.3732 2.5564 -5.0629 H 1 noname 0.0585 49 H18 -1.5489 4.6068 -8.3678 H 1 noname 0.0651 50 H19 1.9491 -5.3090 -9.1418 H 1 noname 0.0622 51 H20 1.7221 -3.7919 -5.2885 H 1 noname 0.0622 52 H21 2.4102 -5.5491 -6.7896 H 1 noname 0.0622 53 H22 6.4905 5.1504 -4.3315 H 1 noname 0.0394 54 H23 5.3822 3.9898 -5.1014 H 1 noname 0.0394 55 H24 6.9082 3.4209 -4.3831 H 1 noname 0.0394 56 H25 6.7648 5.1459 -1.9598 H 1 noname 0.0394 57 H26 5.8610 3.9818 -0.9616 H 1 noname 0.0394 58 H27 7.1825 3.4164 -2.0115 H 1 noname 0.0394 59 H28 -3.4035 5.3550 -9.4764 H 1 noname 0.2183 60 H29 -5.9515 1.4034 -11.0970 H 1 noname 0.0535 61 H30 -5.4655 2.3170 -9.6488 H 1 noname 0.0535 62 H31 -4.9165 0.6380 -9.8676 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 23 1 3 2 21 1 4 2 31 1 5 3 25 1 6 3 59 1 7 4 22 1 8 4 29 1 9 4 30 1 10 5 6 2 11 5 7 1 12 5 9 1 13 6 8 1 14 6 10 1 15 7 11 2 16 7 12 1 17 8 14 1 18 8 32 1 19 8 33 1 20 9 13 2 21 9 15 1 22 10 19 2 23 10 20 1 24 11 17 1 25 11 34 1 26 12 18 2 27 12 35 1 28 13 21 1 29 13 36 1 30 14 37 1 31 14 38 1 32 14 39 1 33 15 24 2 34 15 40 1 35 16 17 2 36 16 18 1 37 17 41 1 38 18 42 1 39 19 26 1 40 19 43 1 41 20 27 2 42 20 44 1 43 21 25 2 44 22 23 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 24 25 1 50 24 49 1 51 26 28 2 52 26 50 1 53 27 28 1 54 27 51 1 55 28 52 1 56 29 56 1 57 29 57 1 58 29 58 1 59 30 53 1 60 30 54 1 61 30 55 1 62 31 60 1 63 31 61 1 64 31 62 1 @SUBSTRUCTURE 1 noname 1