@MOLECULE 111720 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.5786 -5.8105 4.3742 O.2 1 noname -0.2949 2 C1 3.7316 -4.6382 3.9683 C.2 1 noname 0.0150 3 N1 2.5476 -3.7580 3.7207 N.3 1 noname -0.0662 4 C2 5.1045 -4.0900 3.7211 C.2 1 noname -0.0115 5 C3 1.3186 -4.4891 3.2622 C.3 1 noname 0.0194 6 C4 2.3596 -2.5614 4.6241 C.3 1 noname 0.0194 7 C5 6.2400 -4.9490 3.9000 C.2 1 noname -0.0181 8 C6 5.3109 -2.7037 3.3797 C.2 1 noname -0.0181 9 C7 0.2859 -3.4877 2.6439 C.3 1 noname 0.0179 10 C8 1.1914 -1.6489 4.1549 C.3 1 noname 0.0179 11 C9 7.5805 -4.4313 3.8005 C.2 1 noname -0.0465 12 C10 6.6313 -2.1693 3.2834 C.2 1 noname -0.0465 13 N2 0.6534 -2.1048 2.8919 N.3 1 noname -0.0882 14 C11 7.7532 -3.0390 3.5066 C.2 1 noname -0.0445 15 C12 0.5250 -1.1537 1.9334 C.2 1 noname 0.0564 16 N3 1.6349 -0.8223 1.1991 N.2 1 noname -0.2403 17 C13 -0.7007 -0.4364 1.7779 C.2 1 noname 0.0229 18 C14 1.6012 0.2126 0.3120 C.2 1 noname 0.0410 19 C15 -1.7845 -0.7130 2.4415 C.1 1 noname -0.0112 20 C16 -0.7012 0.6363 0.8628 C.2 1 noname 0.0319 21 N4 0.4380 0.9182 0.1687 N.2 1 noname -0.2610 22 C17 -2.7646 -1.0002 3.0541 C.1 1 noname -0.0264 23 C18 -1.9064 1.4352 0.6610 C.3 1 noname 0.0469 24 C19 -3.8297 -1.3285 3.7242 C.2 1 noname -0.0258 25 C20 -1.6161 2.8949 1.0158 C.3 1 noname -0.0597 26 C21 -3.8532 -2.5084 4.5224 C.2 1 noname 0.0130 27 C22 -4.9982 -0.5061 3.6691 C.2 1 noname -0.0243 28 N5 -5.0156 -2.7953 5.2077 N.2 1 noname -0.2633 29 C23 -6.1921 -0.8195 4.3854 C.2 1 noname -0.0315 30 C24 -6.1536 -2.0085 5.1648 C.2 1 noname 0.0173 31 N6 -7.2348 -2.3723 5.8678 N.3 1 noname -0.1209 32 H1 1.6477 -5.1512 2.4613 H 1 noname 0.0449 33 H2 0.8671 -4.9056 4.1627 H 1 noname 0.0449 34 H3 2.0706 -2.9671 5.5936 H 1 noname 0.0449 35 H4 3.2733 -1.9746 4.5293 H 1 noname 0.0449 36 H5 6.0826 -6.0062 4.1138 H 1 noname 0.0630 37 H6 4.4580 -2.0515 3.1919 H 1 noname 0.0630 38 H7 0.3286 -3.5977 1.5603 H 1 noname 0.0448 39 H8 -0.6597 -3.6236 3.1687 H 1 noname 0.0448 40 H9 0.3755 -1.7607 4.8690 H 1 noname 0.0448 41 H10 1.6038 -0.6612 3.9489 H 1 noname 0.0448 42 H11 8.4454 -5.0789 3.9445 H 1 noname 0.0622 43 H12 6.7802 -1.1164 3.0439 H 1 noname 0.0622 44 H13 8.7627 -2.6315 3.4515 H 1 noname 0.0622 45 H14 2.4857 0.4704 -0.2705 H 1 noname 0.1062 46 H15 -2.1193 1.3920 -0.4071 H 1 noname 0.0329 47 H16 -2.6374 1.0612 1.3780 H 1 noname 0.0329 48 H17 -1.5936 3.0078 2.0997 H 1 noname 0.0234 49 H18 -0.6510 3.1847 0.6002 H 1 noname 0.0234 50 H19 -2.3968 3.5320 0.6002 H 1 noname 0.0234 51 H20 -2.9980 -3.1789 4.6072 H 1 noname 0.0853 52 H21 -4.9781 0.3954 3.0567 H 1 noname 0.0637 53 H22 -7.0798 -0.1887 4.3400 H 1 noname 0.0656 54 H23 -7.9213 -1.6804 6.1327 H 1 noname 0.1257 55 H24 -7.3633 -3.3384 6.1327 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 14 44 1 48 18 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1