@MOLECULE 127411 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 7.0355 0.4817 2.2384 O.2 1 noname -0.2509 2 C1 5.8381 0.7999 2.4044 C.2 1 noname 0.1315 3 N1 5.1202 1.5897 1.5594 N.3 1 noname -0.0966 4 N2 5.0767 0.4098 3.4441 N.3 1 noname -0.1028 5 C2 3.8796 1.7155 2.0818 C.2 1 noname 0.0661 6 C3 5.5289 2.1587 0.2986 C.3 1 noname 0.0261 7 C4 3.8850 0.9944 3.2829 C.2 1 noname 0.0538 8 C5 5.4606 -0.4468 4.4961 C.3 1 noname 0.0008 9 C6 2.7100 2.3633 1.6341 C.2 1 noname 0.0543 10 C7 5.8921 3.6848 0.3948 C.3 1 noname -0.0232 11 C8 6.4478 1.2517 -0.5870 C.3 1 noname -0.0232 12 C9 2.7713 0.9777 4.1416 C.2 1 noname 0.0381 13 N3 2.5563 2.9429 0.4088 N.2 1 noname -0.2164 14 C10 1.5926 2.3502 2.5284 C.2 1 noname 0.0280 15 C11 7.1313 4.1176 -0.4451 C.3 1 noname 0.0073 16 C12 7.9397 1.6424 -0.3731 C.3 1 noname 0.0073 17 N4 1.6752 1.6872 3.7263 N.2 1 noname -0.2297 18 C13 1.3727 3.5075 0.0149 C.2 1 noname 0.0261 19 C14 0.3845 2.9640 2.1579 C.2 1 noname 0.0050 20 N5 8.2274 3.1002 -0.5470 N.3 1 noname -0.0656 21 C15 1.2806 4.0521 -1.2807 C.2 1 noname -0.0085 22 C16 0.2662 3.5510 0.8958 C.2 1 noname -0.0015 23 C17 9.4812 3.5016 -0.7971 C.2 1 noname 0.0489 24 C18 2.4541 4.6030 -1.9050 C.2 1 noname 0.0185 25 C19 0.0260 4.0625 -1.9950 C.2 1 noname -0.0196 26 O2 10.4014 2.6600 -0.8837 O.2 1 noname -0.2905 27 C20 9.7725 4.9220 -0.9685 C.3 1 noname 0.0677 28 N6 2.3072 5.1255 -3.1700 N.2 1 noname -0.2564 29 C21 -0.0967 4.6163 -3.2959 C.2 1 noname -0.0272 30 N7 10.7367 5.3474 0.0448 N.3 1 noname -0.3229 31 C22 1.0995 5.1432 -3.8512 C.2 1 noname 0.0048 32 C23 1.0562 5.7254 -5.1894 C.3 1 noname 0.0320 33 H1 4.5708 2.1039 -0.2184 H 1 noname 0.0477 34 H2 5.3455 -1.4838 4.1807 H 1 noname 0.0404 35 H3 6.5027 -0.2595 4.7554 H 1 noname 0.0404 36 H4 4.8306 -0.2595 5.3656 H 1 noname 0.0404 37 H5 5.0465 4.2187 -0.0389 H 1 noname 0.0296 38 H6 6.1709 3.8582 1.4342 H 1 noname 0.0296 39 H7 6.3363 0.2328 -0.2159 H 1 noname 0.0296 40 H8 6.2112 1.4823 -1.6257 H 1 noname 0.0296 41 H9 2.7582 0.4381 5.0885 H 1 noname 0.0857 42 H10 6.7769 4.2460 -1.4679 H 1 noname 0.0436 43 H11 7.5812 4.9570 0.0851 H 1 noname 0.0436 44 H12 8.1673 1.4339 0.6723 H 1 noname 0.0436 45 H13 8.5052 1.1482 -1.1630 H 1 noname 0.0436 46 H14 -0.4591 2.9847 2.8479 H 1 noname 0.0646 47 H15 -0.6678 4.0319 0.6051 H 1 noname 0.0646 48 H16 3.4346 4.6240 -1.4293 H 1 noname 0.0846 49 H17 -0.8643 3.6350 -1.5337 H 1 noname 0.0630 50 H18 10.2643 5.0275 -1.9355 H 1 noname 0.0522 51 H19 8.8458 5.4593 -0.7669 H 1 noname 0.0522 52 H20 -1.0455 4.6357 -3.8323 H 1 noname 0.0641 53 H21 11.4229 4.6941 0.3948 H 1 noname 0.1188 54 H22 10.7167 6.2946 0.3948 H 1 noname 0.1188 55 H23 1.0321 4.9278 -5.9320 H 1 noname 0.0295 56 H24 0.1625 6.3415 -5.2888 H 1 noname 0.0295 57 H25 1.9415 6.3415 -5.3465 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1