@MOLECULE 122458 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.1026 -4.9561 -1.1788 O.3 1 noname -0.3786 2 C1 2.0619 -4.5529 0.2255 C.3 1 noname 0.0599 3 C2 1.4655 -4.1488 -2.2229 C.3 1 noname 0.0599 4 C3 0.7203 -3.8904 0.6609 C.3 1 noname 0.0268 5 C4 0.5539 -2.9953 -1.7060 C.3 1 noname 0.0268 6 N1 -0.0936 -3.4420 -0.4609 N.3 1 noname -0.1265 7 C5 -1.4852 -3.5648 -0.3581 C.2 1 noname -0.0132 8 C6 -2.0632 -4.3515 -1.3754 C.2 1 noname -0.0838 9 C7 -2.3743 -3.0264 0.6397 C.2 1 noname -0.0091 10 N2 -3.4171 -4.5440 -1.4406 N.3 1 noname -0.1008 11 C8 -3.7964 -3.2431 0.6154 C.2 1 noname 0.0016 12 C9 -4.2456 -4.0305 -0.4901 C.2 1 noname -0.0415 13 C10 -4.1253 -5.2066 -2.3770 C.2 1 noname -0.0662 14 N3 -5.5059 -4.3961 -0.7921 N.2 1 noname -0.2315 15 C11 -3.6086 -5.8560 -3.5748 C.2 1 noname -0.0042 16 C12 -5.4674 -5.1104 -1.9317 C.2 1 noname 0.0230 17 C13 -4.4644 -6.5293 -4.4935 C.2 1 noname 0.0080 18 C14 -2.2040 -5.8635 -3.9147 C.2 1 noname 0.0148 19 N4 -3.9033 -7.1249 -5.6027 N.2 1 noname -0.2137 20 C15 -1.6079 -6.4713 -5.0498 C.2 1 noname 0.0649 21 C16 -2.5489 -7.1081 -5.8816 C.2 1 noname 0.0819 22 O2 -0.2825 -6.4423 -5.3047 O.3 1 noname -0.2581 23 O3 -2.1106 -7.7281 -6.9979 O.3 1 noname -0.2341 24 C17 0.0244 -5.2963 -6.0850 C.3 1 noname 0.0425 25 C18 -1.8003 -9.0808 -6.6973 C.3 1 noname 0.0441 26 H1 2.1507 -5.4868 0.7804 H 1 noname 0.0579 27 H2 2.8364 -3.7909 0.3134 H 1 noname 0.0579 28 H3 2.2984 -3.6800 -2.7469 H 1 noname 0.0579 29 H4 0.8169 -4.8503 -2.7477 H 1 noname 0.0579 30 H5 0.1217 -4.6624 1.1444 H 1 noname 0.0458 31 H6 0.9719 -2.9777 1.2010 H 1 noname 0.0458 32 H7 1.1949 -2.1582 -1.4295 H 1 noname 0.0458 33 H8 -0.2490 -2.8514 -2.4290 H 1 noname 0.0458 34 H9 -1.4434 -4.8263 -2.1360 H 1 noname 0.0813 35 H10 -1.9526 -2.4292 1.4481 H 1 noname 0.0641 36 H11 -4.4752 -2.8449 1.3696 H 1 noname 0.0660 37 H12 -6.3549 -5.5313 -2.4043 H 1 noname 0.0860 38 H13 -5.5431 -6.5885 -4.3483 H 1 noname 0.0847 39 H14 -1.5172 -5.3536 -3.2391 H 1 noname 0.0659 40 H15 0.2491 -4.4576 -5.4261 H 1 noname 0.0535 41 H16 0.8896 -5.5062 -6.7140 H 1 noname 0.0535 42 H17 -0.8298 -5.0456 -6.7140 H 1 noname 0.0535 43 H18 -1.7696 -9.2148 -5.6160 H 1 noname 0.0535 44 H19 -2.5641 -9.7318 -7.1225 H 1 noname 0.0535 45 H20 -0.8292 -9.3339 -7.1225 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 1 14 11 12 1 15 12 14 2 16 13 15 1 17 13 16 2 18 14 16 1 19 15 17 2 20 15 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 20 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 25 1 29 2 26 1 30 2 27 1 31 3 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 8 34 1 38 9 35 1 39 11 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1