@MOLECULE 76961118 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6979 -1.4489 2.3726 O.2 1 noname -0.2909 2 O2 -2.1593 3.4969 -2.0253 O.3 1 noname -0.2774 3 N1 -0.6194 -2.3691 -0.7835 N.3 1 noname -0.2887 4 N2 -0.2879 -3.0580 2.1268 N.3 1 noname -0.0838 5 C1 -0.3431 -1.3562 0.3246 C.3 1 noname 0.1092 6 C2 -2.0641 -2.7607 -0.9664 C.3 1 noname -0.0007 7 C3 0.3125 -2.4503 -1.9534 C.3 1 noname -0.0007 8 C4 -2.3989 -4.0752 -1.6945 C.3 1 noname -0.0406 9 C5 -0.0229 -1.7842 -3.3005 C.3 1 noname -0.0406 10 C6 -0.7594 0.0580 -0.0608 C.2 1 noname -0.0550 11 C7 1.1135 -2.0397 -4.2927 C.3 1 noname -0.0549 12 C8 -3.9174 -4.2521 -1.7553 C.3 1 noname -0.0549 13 C9 -0.8350 -1.9433 1.6234 C.2 1 noname 0.0435 14 C10 0.0018 0.6738 -1.0926 C.2 1 noname -0.0403 15 C11 -1.8826 0.7846 0.4268 C.2 1 noname -0.0403 16 C12 -4.2501 -5.5585 -2.4789 C.3 1 noname -0.0653 17 C13 0.7802 -1.3778 -5.6312 C.3 1 noname -0.0653 18 C14 -0.4995 1.7936 -1.7789 C.2 1 noname -0.0276 19 C15 -2.3160 1.9794 -0.1858 C.2 1 noname -0.0276 20 C16 -1.6569 2.4560 -1.3315 C.2 1 noname 0.0003 21 C17 -1.5780 4.7040 -1.5548 C.3 1 noname 0.0423 22 H1 0.7485 -1.3066 0.4925 H 1 noname 0.0616 23 H2 -2.6072 -1.9386 -1.4327 H 1 noname 0.0430 24 H3 -2.5320 -2.7706 0.0180 H 1 noname 0.0430 25 H4 0.5940 -3.4897 -2.1222 H 1 noname 0.0430 26 H5 1.2441 -1.9832 -1.6342 H 1 noname 0.0430 27 H6 -1.9961 -4.0426 -2.7069 H 1 noname 0.0279 28 H7 -1.9569 -4.9125 -1.1544 H 1 noname 0.0279 29 H8 -0.9491 -2.2041 -3.6928 H 1 noname 0.0279 30 H9 -0.1436 -0.7108 -3.1549 H 1 noname 0.0279 31 H10 1.2342 -3.1132 -4.4382 H 1 noname 0.0264 32 H11 2.0396 -1.6198 -3.9003 H 1 noname 0.0264 33 H12 -4.3594 -3.4149 -2.2954 H 1 noname 0.0264 34 H13 -4.3202 -4.2848 -0.7430 H 1 noname 0.0264 35 H14 0.9114 0.2784 -1.3586 H 1 noname 0.0627 36 H15 -2.4383 0.4412 1.2124 H 1 noname 0.0627 37 H16 1.5898 -1.5598 -6.3381 H 1 noname 0.0230 38 H17 -0.1460 -1.7977 -6.0236 H 1 noname 0.0230 39 H18 0.6595 -0.3044 -5.4856 H 1 noname 0.0230 40 H19 -5.3319 -5.6846 -2.5222 H 1 noname 0.0230 41 H20 -3.8473 -5.5259 -3.4912 H 1 noname 0.0230 42 H21 -3.8081 -6.3958 -1.9388 H 1 noname 0.0230 43 H22 -0.0587 2.1022 -2.6417 H 1 noname 0.0650 44 H23 -3.1340 2.4809 0.1820 H 1 noname 0.0650 45 H24 0.3975 -3.5298 1.6283 H 1 noname 0.1272 46 H25 -0.5772 -3.3933 2.9899 H 1 noname 0.1272 47 H26 -1.9842 5.5457 -2.1158 H 1 noname 0.0535 48 H27 -1.8063 4.8288 -0.4963 H 1 noname 0.0535 49 H28 -0.4973 4.6641 -1.6911 H 1 noname 0.0535 @BOND 1 1 13 2 2 2 20 1 3 2 21 1 4 5 3 1 5 3 6 1 6 3 7 1 7 4 13 1 8 4 45 1 9 4 46 1 10 5 10 1 11 5 13 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 12 1 20 8 27 1 21 8 28 1 22 9 11 1 23 9 29 1 24 9 30 1 25 10 14 2 26 10 15 1 27 11 17 1 28 11 31 1 29 11 32 1 30 12 16 1 31 12 33 1 32 12 34 1 33 14 18 1 34 14 35 1 35 15 19 2 36 15 36 1 37 16 40 1 38 16 41 1 39 16 42 1 40 17 37 1 41 17 38 1 42 17 39 1 43 18 20 2 44 18 43 1 45 19 20 1 46 19 44 1 47 21 47 1 48 21 48 1 49 21 49 1 @SUBSTRUCTURE 1 noname 1