@MOLECULE 115950 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.0890 2.9842 -0.5086 O.2 1 noname -0.2820 2 C1 1.9170 3.3279 -0.2427 C.2 1 noname 0.0514 3 N1 1.5080 4.7573 -0.4290 N.3 1 noname 0.0237 4 C2 0.9635 2.3239 0.2472 C.2 1 noname -0.0070 5 O2 2.6361 5.4997 -0.6594 O.3 1 noname -0.3007 6 C3 0.8160 5.4571 0.6790 C.3 1 noname 0.0350 7 C4 0.7449 1.1953 -0.5944 C.2 1 noname -0.0026 8 C5 0.3615 2.4851 1.5327 C.2 1 noname -0.0067 9 C6 3.0774 6.0701 0.5865 C.3 1 noname 0.0705 10 C7 1.8002 6.4196 1.3353 C.3 1 noname -0.0119 11 C8 -0.1391 0.1902 -0.1280 C.2 1 noname -0.0230 12 C9 1.4073 1.0782 -1.8902 C.3 1 noname 0.0093 13 C10 -0.5318 1.4755 1.9699 C.2 1 noname -0.0264 14 C11 -0.7919 0.3077 1.1424 C.2 1 noname -0.0110 15 C12 -1.6932 -0.7397 1.5938 C.2 1 noname 0.0475 16 N2 -2.3202 -0.4706 2.7883 N.2 1 noname -0.2230 17 C13 -1.9751 -2.0007 0.9409 C.2 1 noname 0.0399 18 C14 -3.1882 -1.3114 3.4154 C.2 1 noname 0.0453 19 C15 -1.5117 -2.5025 -0.1985 C.1 1 noname -0.0102 20 C16 -2.8742 -2.8508 1.6067 C.2 1 noname 0.0368 21 N3 -3.4406 -2.4963 2.7921 N.2 1 noname -0.2317 22 C17 -1.1204 -3.0027 -1.2251 C.1 1 noname -0.0269 23 C18 -3.2080 -4.1425 1.0137 C.3 1 noname 0.0467 24 C19 -0.6820 -3.5372 -2.3606 C.2 1 noname -0.0258 25 C20 -2.8089 -5.2636 1.9753 C.3 1 noname -0.0597 26 C21 -0.2743 -2.6893 -3.4369 C.2 1 noname 0.0129 27 C22 -0.6004 -4.9592 -2.5340 C.2 1 noname -0.0243 28 N4 0.1781 -3.2950 -4.5928 N.2 1 noname -0.2633 29 C23 -0.1298 -5.5623 -3.7371 C.2 1 noname -0.0315 30 C24 0.2596 -4.6630 -4.7687 C.2 1 noname 0.0173 31 N5 0.7133 -5.1513 -5.9311 N.3 1 noname -0.1209 32 H1 0.0281 6.0562 0.2223 H 1 noname 0.0462 33 H2 0.5632 4.6951 1.4162 H 1 noname 0.0462 34 H3 0.5767 3.3504 2.1597 H 1 noname 0.0631 35 H4 3.5932 5.2790 1.1309 H 1 noname 0.0588 36 H5 3.6008 6.9946 0.3428 H 1 noname 0.0588 37 H6 1.5146 7.4395 1.0776 H 1 noname 0.0305 38 H7 1.9214 6.1352 2.3805 H 1 noname 0.0305 39 H8 -0.3192 -0.6838 -0.7540 H 1 noname 0.0632 40 H9 1.5347 0.0248 -2.1394 H 1 noname 0.0280 41 H10 0.7985 1.5613 -2.6545 H 1 noname 0.0280 42 H11 2.3834 1.5613 -1.8443 H 1 noname 0.0280 43 H12 -1.0168 1.5965 2.9385 H 1 noname 0.0629 44 H13 -3.6556 -1.0502 4.3649 H 1 noname 0.1061 45 H14 -4.2941 -4.1586 0.9219 H 1 noname 0.0329 46 H15 -2.5846 -4.2342 0.1243 H 1 noname 0.0329 47 H16 -2.9308 -4.9213 3.0030 H 1 noname 0.0234 48 H17 -3.4442 -6.1326 1.8040 H 1 noname 0.0234 49 H18 -1.7674 -5.5356 1.8040 H 1 noname 0.0234 50 H19 -0.3078 -1.6015 -3.3773 H 1 noname 0.0853 51 H20 -0.9096 -5.6097 -1.7159 H 1 noname 0.0637 52 H21 -0.0713 -6.6437 -3.8605 H 1 noname 0.0656 53 H22 0.0694 -5.3354 -6.6872 H 1 noname 0.1257 54 H23 1.6991 -5.3354 -6.0512 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 7 12 1 12 8 13 2 13 9 10 1 14 11 14 2 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 6 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 18 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 29 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1