@MOLECULE DB01217 41 42 1 SMALL USER_CHARGES @ATOM 1 N1 2.3089 1.7887 6.1926 N.1 1 noname -0.1923 2 C1 1.3992 1.9468 5.5103 C.1 1 noname 0.0683 3 C2 0.3200 2.1344 4.7009 C.3 1 noname 0.0766 4 C3 0.1543 0.9718 3.8334 C.2 1 noname -0.0409 5 C4 0.5361 3.3834 3.8440 C.3 1 noname -0.0426 6 C5 -0.9348 2.3145 5.5575 C.3 1 noname -0.0426 7 C6 0.8015 0.9206 2.5491 C.2 1 noname -0.0444 8 C7 -0.6550 -0.1354 4.2480 C.2 1 noname -0.0444 9 C8 0.6301 -0.1870 1.6517 C.2 1 noname -0.0409 10 C9 -0.7681 -1.2735 3.3670 C.2 1 noname -0.0410 11 C10 -0.1696 -1.2958 2.0625 C.2 1 noname -0.0444 12 C11 1.2650 -0.1792 0.3370 C.3 1 noname 0.0766 13 C12 -1.3856 -2.5519 3.7797 C.3 1 noname 0.0102 14 C13 2.5021 -0.7418 0.4270 C.1 1 noname 0.0683 15 C14 1.3952 1.2626 -0.1580 C.3 1 noname -0.0426 16 C15 0.4104 -0.9810 -0.6468 C.3 1 noname -0.0426 17 N2 -0.7208 -3.2962 4.8138 N.3 1 noname 0.0183 18 N3 3.5448 -1.2160 0.5028 N.1 1 noname -0.1923 19 N4 -1.1580 -4.4376 5.2019 N.2 1 noname -0.2520 20 C16 0.3467 -2.9842 5.5614 C.2 1 noname -0.0073 21 C17 -0.3760 -4.8951 6.1944 C.2 1 noname 0.0762 22 N5 0.5719 -3.9874 6.4221 N.2 1 noname -0.1976 23 H1 0.6856 4.2471 4.4919 H 1 noname 0.0250 24 H2 1.4153 3.2447 3.2149 H 1 noname 0.0250 25 H3 -0.3385 3.5482 3.2149 H 1 noname 0.0250 26 H4 -0.6633 2.2756 6.6125 H 1 noname 0.0250 27 H5 -1.3912 3.2791 5.3352 H 1 noname 0.0250 28 H6 -1.6440 1.5172 5.3352 H 1 noname 0.0250 29 H7 1.4427 1.7483 2.2459 H 1 noname 0.0629 30 H8 -1.1709 -0.1126 5.2079 H 1 noname 0.0629 31 H9 -0.3203 -2.1429 1.3932 H 1 noname 0.0629 32 H10 -2.3513 -2.2875 4.2106 H 1 noname 0.0541 33 H11 -1.3384 -3.1987 2.9036 H 1 noname 0.0541 34 H12 1.4560 1.9361 0.6968 H 1 noname 0.0250 35 H13 2.2975 1.3594 -0.7617 H 1 noname 0.0250 36 H14 0.5248 1.5195 -0.7617 H 1 noname 0.0250 37 H15 -0.2744 -1.6235 -0.0933 H 1 noname 0.0250 38 H16 -0.1605 -0.2963 -1.2739 H 1 noname 0.0250 39 H17 1.0574 -1.5944 -1.2739 H 1 noname 0.0250 40 H18 0.9330 -2.0687 5.4826 H 1 noname 0.1030 41 H19 -0.4911 -5.8407 6.7242 H 1 noname 0.1079 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 14 18 3 19 17 19 1 20 17 20 1 21 19 21 2 22 20 22 2 23 21 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 11 31 1 33 13 32 1 34 13 33 1 35 15 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 20 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1