@MOLECULE 50343754 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 7.8121 -6.0589 4.4715 O.2 1 noname -0.2747 2 C1 7.0069 -5.1740 4.1094 C.2 1 noname 0.0382 3 N1 7.3056 -3.8807 4.2932 N.3 1 noname -0.1343 4 N2 5.8451 -5.5187 3.5376 N.3 1 noname -0.0587 5 C2 6.4424 -2.9321 3.9050 C.2 1 noname -0.0036 6 C3 5.7566 -6.7048 2.7803 C.3 1 noname 0.0011 7 C4 6.9655 -1.6664 3.4974 C.2 1 noname -0.0223 8 C5 5.0427 -3.2399 3.9204 C.2 1 noname -0.0223 9 C6 4.3328 -6.8616 2.2428 C.3 1 noname -0.0521 10 C7 6.0450 -0.6527 3.0822 C.2 1 noname -0.0121 11 C8 4.1368 -2.2200 3.5039 C.2 1 noname -0.0121 12 C9 4.6339 -0.9230 3.0817 C.2 1 noname -0.0185 13 C10 3.7272 0.1049 2.6465 C.2 1 noname 0.0741 14 N3 2.3986 -0.1758 2.6291 N.2 1 noname -0.2281 15 N4 4.0875 1.3680 2.2435 N.2 1 noname -0.2401 16 C11 1.4274 0.7045 2.2954 C.2 1 noname 0.0585 17 C12 3.1612 2.2875 1.8244 C.2 1 noname 0.0451 18 N5 0.1385 0.2664 2.5101 N.3 1 noname -0.0890 19 C13 1.8211 1.9944 1.8657 C.2 1 noname 0.0165 20 C14 3.3441 3.6216 1.2639 C.3 1 noname 0.1311 21 C15 -0.6907 -0.2715 1.4308 C.3 1 noname 0.0281 22 C16 -0.3044 0.1933 3.8985 C.3 1 noname 0.0281 23 C17 1.0264 3.1432 1.4442 C.3 1 noname 0.0782 24 O2 2.0058 4.0797 0.9526 O.3 1 noname -0.3615 25 C18 4.1796 3.5277 -0.0201 C.3 1 noname 0.0778 26 C19 4.0371 4.5739 2.2468 C.3 1 noname -0.0277 27 C20 -1.4504 -1.5821 1.8564 C.3 1 noname 0.0599 28 C21 -0.6332 -1.2818 4.2721 C.3 1 noname 0.0599 29 O3 3.5073 2.7064 -0.9634 O.3 1 noname -0.3928 30 O4 -1.0683 -2.1311 3.1550 O.3 1 noname -0.3786 31 H1 8.1812 -3.6209 4.7242 H 1 noname 0.1384 32 H2 5.0575 -4.9012 3.6736 H 1 noname 0.1323 33 H3 6.4254 -6.5563 1.9325 H 1 noname 0.0430 34 H4 5.9439 -7.5130 3.4872 H 1 noname 0.0430 35 H5 8.0392 -1.4789 3.5031 H 1 noname 0.0639 36 H6 4.6793 -4.2171 4.2383 H 1 noname 0.0639 37 H7 3.6358 -6.9384 3.0773 H 1 noname 0.0243 38 H8 4.0766 -5.9945 1.6341 H 1 noname 0.0243 39 H9 4.2715 -7.7638 1.6341 H 1 noname 0.0243 40 H10 6.4176 0.3221 2.7673 H 1 noname 0.0630 41 H11 3.0675 -2.4311 3.5083 H 1 noname 0.0630 42 H12 -1.4414 0.4970 1.2469 H 1 noname 0.0459 43 H13 0.0154 -0.5426 0.6459 H 1 noname 0.0459 44 H14 0.5527 0.5051 4.4955 H 1 noname 0.0459 45 H15 -1.2331 0.7624 3.9394 H 1 noname 0.0459 46 H16 0.4071 2.8364 0.6013 H 1 noname 0.0620 47 H17 0.5643 3.5794 2.3298 H 1 noname 0.0620 48 H18 4.2169 4.5184 -0.4730 H 1 noname 0.0598 49 H19 5.1044 3.0010 0.2155 H 1 noname 0.0598 50 H20 3.8138 4.2670 3.2686 H 1 noname 0.0265 51 H21 5.1146 4.5419 2.0851 H 1 noname 0.0265 52 H22 3.6754 5.5893 2.0851 H 1 noname 0.0265 53 H23 -2.4999 -1.3153 1.9808 H 1 noname 0.0580 54 H24 -1.1661 -2.3593 1.1470 H 1 noname 0.0580 55 H25 0.2998 -1.7342 4.6080 H 1 noname 0.0580 56 H26 -1.4948 -1.2503 4.9390 H 1 noname 0.0580 57 H27 2.9749 2.0561 -0.4994 H 1 noname 0.2101 @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 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1