@MOLECULE 174707 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.2956 -3.3665 -1.0493 O.3 1 noname -0.3783 2 C1 3.9151 -2.0734 -1.3572 C.3 1 noname 0.0625 3 C2 1.8615 -3.5095 -0.7953 C.3 1 noname 0.0599 4 C3 3.2368 -0.8658 -0.6166 C.3 1 noname 0.0365 5 C4 1.0903 -2.1625 -0.6730 C.3 1 noname 0.0284 6 N1 1.9317 -1.1805 -0.0287 N.3 1 noname -0.0839 7 C5 4.1749 -0.3443 0.4737 C.3 1 noname -0.0469 8 C6 1.5200 -0.6634 1.1824 C.2 1 noname 0.0687 9 N2 1.2717 -1.5673 2.1887 N.2 1 noname -0.1960 10 C7 1.3516 0.7302 1.4451 C.2 1 noname 0.0058 11 C8 0.9590 -1.2329 3.4697 C.2 1 noname 0.1307 12 C9 1.0547 1.0585 2.8048 C.2 1 noname 0.0623 13 C10 1.4132 1.8050 0.5013 C.2 1 noname -0.0100 14 O2 0.7403 -2.1700 4.4166 O.3 1 noname -0.2031 15 N3 0.8792 0.0878 3.7430 N.2 1 noname -0.1894 16 N4 0.9185 2.3696 3.1736 N.2 1 noname -0.2026 17 C11 1.2286 3.1511 0.9169 C.2 1 noname -0.0095 18 C12 1.9650 -2.4849 5.0627 C.3 1 noname 0.0798 19 C13 0.9944 3.4109 2.2897 C.2 1 noname 0.0303 20 C14 1.7171 -3.5468 6.1358 C.3 1 noname 0.0673 21 C15 0.8424 4.7183 2.7366 C.2 1 noname -0.0382 22 O3 2.9418 -3.8617 6.7819 O.3 1 noname -0.3938 23 C16 1.2266 5.0605 4.0279 C.2 1 noname -0.0112 24 C17 0.3062 5.6835 1.8922 C.2 1 noname -0.0221 25 C18 1.0746 6.3679 4.4747 C.2 1 noname -0.0052 26 C19 0.1541 6.9909 2.3391 C.2 1 noname -0.0188 27 C20 0.5384 7.3331 3.6304 C.2 1 noname 0.0214 28 C21 1.4782 6.7274 5.8310 C.3 1 noname 0.0708 29 O4 0.3907 8.6029 4.0644 O.3 1 noname -0.2736 30 O5 0.3538 7.2208 6.5443 O.3 1 noname -0.3914 31 C22 1.5673 9.3425 3.7730 C.3 1 noname 0.0423 32 H1 4.9320 -2.1570 -0.9738 H 1 noname 0.0582 33 H2 3.7449 -1.9339 -2.4248 H 1 noname 0.0582 34 H3 1.4770 -4.0151 -1.6810 H 1 noname 0.0580 35 H4 1.8044 -3.9964 0.1782 H 1 noname 0.0580 36 H5 2.9956 -0.0901 -1.3434 H 1 noname 0.0492 37 H6 0.9165 -1.7807 -1.6790 H 1 noname 0.0459 38 H7 0.2504 -2.3149 0.0048 H 1 noname 0.0459 39 H8 4.6262 -1.1865 0.9982 H 1 noname 0.0247 40 H9 4.9581 0.2626 0.0194 H 1 noname 0.0247 41 H10 3.6088 0.2626 1.1803 H 1 noname 0.0247 42 H11 1.6039 1.5949 -0.5512 H 1 noname 0.0632 43 H12 1.2660 3.9683 0.1966 H 1 noname 0.0645 44 H13 2.5960 -2.9256 4.2909 H 1 noname 0.0597 45 H14 2.2751 -1.5667 5.5615 H 1 noname 0.0597 46 H15 1.0861 -3.1061 6.9076 H 1 noname 0.0587 47 H16 1.4071 -4.4650 5.6369 H 1 noname 0.0587 48 H17 2.8190 -3.8302 7.7335 H 1 noname 0.2101 49 H18 1.6471 4.3037 4.6900 H 1 noname 0.0634 50 H19 0.0049 5.4151 0.8796 H 1 noname 0.0630 51 H20 -0.2664 7.7478 1.6769 H 1 noname 0.0650 52 H21 1.7795 5.8080 6.3331 H 1 noname 0.0615 53 H22 2.1782 7.5590 5.7504 H 1 noname 0.0615 54 H23 0.5168 7.1493 7.4877 H 1 noname 0.2105 55 H24 2.0469 9.6440 4.7042 H 1 noname 0.0535 56 H25 2.2528 8.7222 3.1956 H 1 noname 0.0535 57 H26 1.3055 10.2291 3.1956 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 25 28 1 31 26 27 1 32 27 29 1 33 28 30 1 34 29 31 1 35 2 32 1 36 2 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 7 39 1 43 7 40 1 44 7 41 1 45 13 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 20 46 1 50 20 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1