@MOLECULE 72941779 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6840 8.7509 2.3089 O.3 1 noname 0.0000 2 O2 1.4031 6.2710 -10.3742 O.3 1 noname 0.0000 3 O3 -2.4154 4.2788 -1.2567 O.2 1 noname 0.0000 4 O4 -1.0577 3.1454 -6.1257 O.2 1 noname 0.0000 5 O5 -4.5625 5.8933 -2.0116 O.3 1 noname 0.0000 6 O6 -3.1269 4.5424 -7.2521 O.3 1 noname 0.0000 7 N1 -1.3756 8.5040 1.0159 N.3 1 noname 0.0000 8 N2 1.0784 6.5241 -9.0864 N.3 1 noname 0.0000 9 N3 0.0182 5.5605 -0.6906 N.3 1 noname 0.0000 10 N4 1.3376 4.5187 -6.0156 N.3 1 noname 0.0000 11 C1 -0.2785 4.4637 -4.2366 C.2 1 noname 0.0000 12 C2 -0.6413 4.7555 -2.8602 C.2 1 noname 0.0000 13 C3 0.3238 5.3158 -1.9721 C.2 1 noname 0.0000 14 C4 1.0158 4.7696 -4.7392 C.2 1 noname 0.0000 15 C5 1.3974 5.3574 -8.2651 C.3 1 noname 0.0000 16 C6 -0.8437 7.1478 0.8921 C.3 1 noname 0.0000 17 C7 1.0300 5.6439 -6.8077 C.3 1 noname 0.0000 18 C8 -0.4948 6.8684 -0.5712 C.3 1 noname 0.0000 19 C9 -1.2844 3.9576 -5.2029 C.2 1 noname 0.0000 20 C10 -2.0603 4.6013 -2.4110 C.2 1 noname 0.0000 21 C11 -2.6003 4.5678 -4.9001 C.2 1 noname 0.0000 22 C12 -2.9864 4.8879 -3.5390 C.2 1 noname 0.0000 23 C13 1.9610 5.3514 -3.8443 C.2 1 noname 0.0000 24 C14 1.6260 5.6097 -2.4845 C.2 1 noname 0.0000 25 C15 -0.3521 6.8103 -8.9918 C.3 1 noname 0.0000 26 C16 1.8389 7.6782 -8.6099 C.3 1 noname 0.0000 27 C17 -2.5785 8.6325 0.1949 C.3 1 noname 0.0000 28 C18 -0.3711 9.4647 0.5624 C.3 1 noname 0.0000 29 C19 -4.2312 5.5286 -3.2684 C.2 1 noname 0.0000 30 C20 -3.4838 4.8328 -5.9830 C.2 1 noname 0.0000 31 C21 -4.7564 5.4127 -5.6973 C.2 1 noname 0.0000 32 C22 -5.1196 5.7752 -4.3610 C.2 1 noname 0.0000 33 H1 0.0531 7.0520 1.5042 H 1 noname 0.0000 34 H2 -1.5926 6.4316 1.2301 H 1 noname 0.0000 35 H3 2.4640 5.1440 -8.3357 H 1 noname 0.0000 36 H4 0.8304 4.4970 -8.6204 H 1 noname 0.0000 37 H5 0.2541 7.5847 -0.9092 H 1 noname 0.0000 38 H6 -1.3916 6.9643 -1.1832 H 1 noname 0.0000 39 H7 1.5970 6.5043 -6.4525 H 1 noname 0.0000 40 H8 -0.0366 5.8573 -6.7372 H 1 noname 0.0000 41 H9 0.8163 5.4752 -0.1459 H 1 noname 0.0000 42 H10 2.2867 4.3288 -6.0784 H 1 noname 0.0000 43 H11 2.3285 6.0122 -1.8642 H 1 noname 0.0000 44 H12 2.8936 5.5866 -4.1839 H 1 noname 0.0000 45 H13 -0.6139 7.0144 -7.9535 H 1 noname 0.0000 46 H14 -0.5899 7.6801 -9.6041 H 1 noname 0.0000 47 H15 -0.1225 9.2656 -0.4800 H 1 noname 0.0000 48 H16 -0.7677 10.4758 0.6547 H 1 noname 0.0000 49 H17 0.5257 9.3688 1.1745 H 1 noname 0.0000 50 H18 -2.3299 8.4335 -0.8476 H 1 noname 0.0000 51 H19 -2.9750 9.6436 0.2872 H 1 noname 0.0000 52 H20 -3.3274 7.9163 0.5330 H 1 noname 0.0000 53 H21 1.5772 7.8823 -7.5717 H 1 noname 0.0000 54 H22 1.6012 8.5480 -9.2223 H 1 noname 0.0000 55 H23 2.9055 7.4648 -8.6805 H 1 noname 0.0000 56 H24 -0.9191 5.9499 -9.3470 H 1 noname 0.0000 57 H25 -6.0233 6.2148 -4.1862 H 1 noname 0.0000 58 H26 -5.4176 5.5715 -6.4575 H 1 noname 0.0000 59 H27 -5.4467 6.3160 -2.0164 H 1 noname 0.0000 60 H28 -3.8536 4.7907 -7.8608 H 1 noname 0.0000 61 H29 -0.8776 8.6647 2.8592 H 1 noname 0.0000 62 H30 2.3621 6.0791 -10.4377 H 1 noname 0.0000 @BOND 1 1 7 1 2 1 61 1 3 2 8 1 4 2 62 1 5 3 20 2 6 4 19 2 7 5 29 1 8 5 59 1 9 6 30 1 10 6 60 1 11 7 16 1 12 7 27 1 13 7 28 1 14 8 15 1 15 8 25 1 16 8 26 1 17 9 13 1 18 9 18 1 19 9 41 1 20 10 14 1 21 10 17 1 22 10 42 1 23 11 12 1 24 11 14 2 25 11 19 1 26 12 13 2 27 12 20 1 28 13 24 1 29 14 23 1 30 15 17 1 31 15 35 1 32 15 36 1 33 16 18 1 34 16 33 1 35 16 34 1 36 17 39 1 37 17 40 1 38 18 37 1 39 18 38 1 40 19 21 1 41 20 22 1 42 21 22 1 43 21 30 2 44 22 29 2 45 23 24 2 46 23 44 1 47 24 43 1 48 25 45 1 49 25 46 1 50 25 56 1 51 26 53 1 52 26 54 1 53 26 55 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 47 1 58 28 48 1 59 28 49 1 60 29 32 1 61 30 31 1 62 31 32 2 63 31 58 1 64 32 57 1 @SUBSTRUCTURE 1 noname 1