@MOLECULE 111726 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.3148 2.9476 4.1639 O.2 1 noname -0.2964 2 C1 2.9144 2.1874 3.3733 C.2 1 noname 0.0403 3 N1 2.2598 1.1717 2.7941 N.3 1 noname -0.0712 4 C2 4.3280 2.4061 3.0810 C.3 1 noname 0.0097 5 C3 2.9940 0.2722 1.8505 C.3 1 noname 0.0063 6 C4 0.8122 0.9633 3.1057 C.3 1 noname 0.0063 7 C5 2.2599 -1.0366 1.4595 C.3 1 noname -0.0341 8 C6 -0.0057 0.2870 1.9743 C.3 1 noname -0.0341 9 C7 0.7245 -0.8729 1.2196 C.3 1 noname -0.0248 10 C8 0.1137 -2.2214 1.7305 C.3 1 noname -0.0341 11 C9 0.5214 -0.4948 -0.2874 C.3 1 noname -0.0341 12 C10 -0.1249 -3.2597 0.6027 C.3 1 noname 0.0051 13 C11 -0.3084 -1.4984 -1.1530 C.3 1 noname 0.0051 14 N2 -0.9025 -2.6161 -0.4202 N.3 1 noname -0.0900 15 C12 -2.1980 -3.0777 -0.6079 C.2 1 noname 0.0563 16 N3 -2.4386 -4.4427 -0.6600 N.2 1 noname -0.2405 17 C13 -3.3006 -2.1755 -0.6764 C.2 1 noname 0.0226 18 C14 -3.6979 -4.9636 -0.7390 C.2 1 noname 0.0409 19 C15 -3.1686 -0.8862 -0.6723 C.1 1 noname -0.0112 20 C16 -4.5955 -2.7348 -0.7370 C.2 1 noname 0.0318 21 N4 -4.7448 -4.0941 -0.7633 N.2 1 noname -0.2612 22 C17 -2.9619 0.2959 -0.6858 C.1 1 noname -0.0264 23 C18 -5.7689 -1.8668 -0.7715 C.3 1 noname 0.0469 24 C19 -2.7574 1.5663 -0.6893 C.2 1 noname -0.0258 25 C20 -6.5565 -2.1248 -2.0575 C.3 1 noname -0.0597 26 C21 -2.6090 2.2491 0.5546 C.2 1 noname 0.0130 27 C22 -2.7090 2.2780 -1.9269 C.2 1 noname -0.0243 28 N5 -2.4154 3.6121 0.4886 N.2 1 noname -0.2633 29 C23 -2.5099 3.6864 -1.9603 C.2 1 noname -0.0315 30 C24 -2.3631 4.3320 -0.6912 C.2 1 noname 0.0173 31 N6 -2.1716 5.6574 -0.6454 N.3 1 noname -0.1209 32 H1 4.8832 2.4920 4.0151 H 1 noname 0.0324 33 H2 4.7142 1.5653 2.5048 H 1 noname 0.0324 34 H3 4.4420 3.3243 2.5048 H 1 noname 0.0324 35 H4 3.0887 0.8523 0.9326 H 1 noname 0.0435 36 H5 3.8865 -0.0328 2.3970 H 1 noname 0.0435 37 H6 0.8033 0.2701 3.9469 H 1 noname 0.0435 38 H7 0.4030 1.9668 3.2221 H 1 noname 0.0435 39 H8 2.6812 -1.3316 0.4985 H 1 noname 0.0285 40 H9 2.3576 -1.6951 2.3226 H 1 noname 0.0285 41 H10 -0.8577 -0.1761 2.4721 H 1 noname 0.0285 42 H11 -0.1671 1.0668 1.2300 H 1 noname 0.0285 43 H12 0.8641 -2.6639 2.3856 H 1 noname 0.0285 44 H13 -0.8743 -1.9767 2.1206 H 1 noname 0.0285 45 H14 -0.0633 0.4250 -0.2768 H 1 noname 0.0285 46 H15 1.5208 -0.5003 -0.7225 H 1 noname 0.0285 47 H16 0.8349 -3.4968 0.1438 H 1 noname 0.0435 48 H17 -0.7527 -4.0588 0.9971 H 1 noname 0.0435 49 H18 -1.1657 -0.9473 -1.5396 H 1 noname 0.0435 50 H19 0.3903 -1.9728 -1.8422 H 1 noname 0.0435 51 H20 -3.8625 -6.0402 -0.7813 H 1 noname 0.1062 52 H21 -6.3950 -2.1757 0.0656 H 1 noname 0.0329 53 H22 -5.3863 -0.8472 -0.8187 H 1 noname 0.0329 54 H23 -6.6531 -3.1990 -2.2151 H 1 noname 0.0234 55 H24 -7.5478 -1.6796 -1.9720 H 1 noname 0.0234 56 H25 -6.0299 -1.6796 -2.9017 H 1 noname 0.0234 57 H26 -2.6424 1.7469 1.5215 H 1 noname 0.0853 58 H27 -2.8263 1.7354 -2.8649 H 1 noname 0.0637 59 H28 -2.4721 4.2370 -2.9003 H 1 noname 0.0656 60 H29 -1.2338 6.0319 -0.6281 H 1 noname 0.1257 61 H30 -2.9652 6.2820 -0.6281 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 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 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 4 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 18 51 1 55 23 52 1 56 23 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 29 59 1 63 31 60 1 64 31 61 1 @SUBSTRUCTURE 1 noname 1