@MOLECULE 222574 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.4915 2.1037 4.8011 O.2 1 noname -0.2749 2 C1 2.7409 1.8142 3.8444 C.2 1 noname 0.0375 3 N1 2.9639 2.3438 2.6339 N.3 1 noname -0.1346 4 N2 1.7134 0.9741 4.0292 N.3 1 noname -0.0607 5 C2 2.1593 2.0335 1.6082 C.2 1 noname -0.0051 6 C3 1.7987 -0.0399 5.0052 C.3 1 noname -0.0076 7 C4 2.7057 2.0311 0.2849 C.2 1 noname -0.0226 8 C5 0.7886 1.7180 1.8827 C.2 1 noname -0.0226 9 C6 1.8514 1.6957 -0.8030 C.2 1 noname -0.0137 10 C7 -0.0534 1.3845 0.7857 C.2 1 noname -0.0137 11 C8 0.4742 1.3663 -0.5666 C.2 1 noname -0.0188 12 C9 -0.3334 1.0257 -1.6860 C.2 1 noname 0.0538 13 N3 -1.6261 0.6680 -1.4539 N.2 1 noname -0.2229 14 N4 0.0516 1.0323 -3.0070 N.2 1 noname -0.2476 15 C10 -2.4980 0.3693 -2.4539 C.2 1 noname 0.0687 16 C11 -0.7584 0.7168 -4.0664 C.2 1 noname 0.0402 17 N5 -3.7681 0.2012 -2.0430 N.3 1 noname -0.0809 18 C12 -2.1064 0.3697 -3.8270 C.2 1 noname 0.0397 19 C13 -4.2983 -1.1115 -1.7343 C.3 1 noname 0.0282 20 C14 -4.4556 1.4079 -1.6461 C.3 1 noname 0.0282 21 O2 -2.9625 0.0608 -4.8241 O.3 1 noname -0.2606 22 C15 -5.2157 -1.1344 -0.4400 C.3 1 noname 0.0599 23 C16 -4.7253 1.3634 -0.1125 C.3 1 noname 0.0599 24 C17 -3.6120 1.2411 -5.2729 C.3 1 noname 0.0425 25 O3 -5.1381 0.0565 0.4287 O.3 1 noname -0.3786 26 H1 3.7383 2.9770 2.4945 H 1 noname 0.1384 27 H2 0.8969 1.1018 3.4487 H 1 noname 0.1320 28 H3 1.7611 0.4076 5.9984 H 1 noname 0.0397 29 H4 0.9636 -0.7302 4.8859 H 1 noname 0.0397 30 H5 2.7373 -0.5811 4.8859 H 1 noname 0.0397 31 H6 3.7523 2.2800 0.1091 H 1 noname 0.0639 32 H7 0.3966 1.7314 2.8997 H 1 noname 0.0639 33 H8 2.2518 1.6911 -1.8168 H 1 noname 0.0630 34 H9 -1.0985 1.1440 0.9805 H 1 noname 0.0630 35 H10 -0.3413 0.7412 -5.0731 H 1 noname 0.0869 36 H11 -4.9293 -1.3522 -2.5898 H 1 noname 0.0459 37 H12 -3.4144 -1.7131 -1.5225 H 1 noname 0.0459 38 H13 -3.7564 2.2203 -1.8438 H 1 noname 0.0459 39 H14 -5.4164 1.3786 -2.1601 H 1 noname 0.0459 40 H15 -6.2492 -1.1389 -0.7863 H 1 noname 0.0580 41 H16 -4.8491 -1.9435 0.1917 H 1 noname 0.0580 42 H17 -3.7723 1.5676 0.3755 H 1 noname 0.0580 43 H18 -5.5814 2.0127 0.0704 H 1 noname 0.0580 44 H19 -3.9348 1.8277 -4.4128 H 1 noname 0.0535 45 H20 -2.9202 1.8298 -5.8753 H 1 noname 0.0535 46 H21 -4.4796 0.9717 -5.8753 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 16 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1