@MOLECULE DB06991 46 47 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1334 0.1743 0.1514 S.3 1 noname -0.1587 2 C1 1.5709 -0.2970 0.2506 C.2 1 noname 0.1154 3 C2 -0.0616 1.9400 0.1746 C.2 1 noname 0.0564 4 N1 2.1446 0.9264 0.2987 N.2 1 noname -0.2203 5 N2 2.1302 -1.5144 0.2718 N.3 1 noname -0.0758 6 C3 -1.0566 2.9093 0.1241 C.2 1 noname 0.1114 7 C4 1.3411 2.0367 0.2614 C.2 1 noname 0.0695 8 C5 3.4108 -1.4536 -0.3152 C.3 1 noname 0.0104 9 O1 -0.8849 4.0112 0.6886 O.2 1 noname -0.2690 10 N3 -2.1998 2.6624 -0.5298 N.3 1 noname -0.1338 11 C6 3.2859 -0.9749 -1.7630 C.3 1 noname -0.0404 12 C7 4.0495 -2.8437 -0.2909 C.3 1 noname -0.0493 13 C8 -3.1591 3.5968 -0.5785 C.2 1 noname -0.0143 14 C9 4.6755 -0.9090 -2.4000 C.3 1 noname -0.0639 15 C10 -4.3450 3.3407 -1.2568 C.2 1 noname -0.0173 16 C11 -2.9681 4.8222 0.0492 C.2 1 noname 0.0044 17 C12 -5.3400 4.3100 -1.3073 C.2 1 noname -0.0454 18 C13 -4.5455 2.0536 -1.9162 C.3 1 noname 0.0083 19 C14 -3.9631 5.7915 -0.0013 C.2 1 noname -0.0150 20 C15 -5.1491 5.5353 -0.6796 C.2 1 noname -0.0204 21 C16 -3.7722 7.0168 0.6265 C.2 1 noname 0.0097 22 O2 -4.6670 7.8885 0.5810 O.2 1 noname -0.2966 23 N4 -2.6289 7.2637 1.2803 N.3 1 noname -0.0802 24 C17 -2.4353 8.5067 1.9171 C.3 1 noname -0.0085 25 H1 1.6718 -2.3271 0.6585 H 1 noname 0.1307 26 H2 1.8253 3.0124 0.3014 H 1 noname 0.0857 27 H3 3.9701 -0.7445 0.2950 H 1 noname 0.0466 28 H4 -2.3386 1.7720 -0.9860 H 1 noname 0.1375 29 H5 2.7292 -1.7421 -2.3011 H 1 noname 0.0279 30 H6 2.9083 0.0468 -1.7251 H 1 noname 0.0279 31 H7 4.1944 -3.1590 0.7424 H 1 noname 0.0246 32 H8 3.3959 -3.5528 -0.7989 H 1 noname 0.0246 33 H9 5.0133 -2.8097 -0.7989 H 1 noname 0.0246 34 H10 5.4328 -0.8730 -1.6169 H 1 noname 0.0231 35 H11 4.8340 -1.7924 -3.0184 H 1 noname 0.0231 36 H12 4.7495 -0.0145 -3.0184 H 1 noname 0.0231 37 H13 -2.0382 5.0230 0.5811 H 1 noname 0.0647 38 H14 -6.2700 4.1091 -1.8392 H 1 noname 0.0626 39 H15 -4.6669 1.2747 -1.1634 H 1 noname 0.0280 40 H16 -5.4391 2.0996 -2.5387 H 1 noname 0.0280 41 H17 -3.6803 1.8256 -2.5387 H 1 noname 0.0280 42 H18 -5.9293 6.2954 -0.7192 H 1 noname 0.0630 43 H19 -1.9321 6.5327 1.2929 H 1 noname 0.1309 44 H20 -2.4568 8.3685 2.9981 H 1 noname 0.0396 45 H21 -1.4703 8.9193 1.6228 H 1 noname 0.0396 46 H22 -3.2290 9.1934 1.6228 H 1 noname 0.0396 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 8 5 1 9 6 9 2 10 6 10 1 11 8 11 1 12 8 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 19 21 1 22 19 20 1 23 21 22 2 24 21 23 1 25 23 24 1 26 5 25 1 27 7 26 1 28 8 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 14 34 1 36 14 35 1 37 14 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 20 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 @SUBSTRUCTURE 1 noname 1