@MOLECULE 50092785 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.5598 0.8966 2.5380 O.2 1 noname -0.2693 2 C1 1.4955 0.6628 1.9255 C.2 1 noname 0.1441 3 N1 0.6238 1.6973 1.4335 N.3 1 noname -0.1029 4 C2 0.9849 -0.7728 1.6214 C.3 1 noname 0.0788 5 C3 -0.5968 1.5043 0.8647 C.2 1 noname 0.0473 6 N2 -0.4526 -0.8206 1.4172 N.3 1 noname -0.0752 7 N3 -1.2993 2.5673 0.4086 N.2 1 noname -0.2169 8 C4 -1.1365 0.1877 0.7571 C.2 1 noname 0.0802 9 C5 -1.2134 -1.7289 2.1890 C.3 1 noname 0.0054 10 C6 -2.4843 2.4400 -0.2319 C.2 1 noname 0.0064 11 N4 -2.3117 0.0898 0.0773 N.2 1 noname -0.2352 12 C7 -0.9085 -3.2348 2.1206 C.3 1 noname -0.0369 13 C8 -3.0293 1.1440 -0.4697 C.2 1 noname 0.0390 14 C9 -2.0217 -3.9225 2.9580 C.3 1 noname -0.0358 15 C10 -4.2296 0.9223 -1.2515 C.2 1 noname -0.0160 16 C11 -1.4421 -5.2772 3.4827 C.3 1 noname -0.0266 17 C12 -3.4034 -4.0135 2.2055 C.3 1 noname -0.0266 18 C13 -4.7219 -0.4195 -1.4688 C.2 1 noname -0.0162 19 C14 -4.9224 2.0413 -1.8509 C.2 1 noname -0.0204 20 C15 -2.2752 -6.5729 3.2146 C.3 1 noname 0.0469 21 C16 -3.5878 -5.3299 1.3946 C.3 1 noname 0.0469 22 C17 -5.9176 -0.6360 -2.2094 C.2 1 noname -0.0154 23 C18 -3.9883 -1.5588 -0.9253 C.3 1 noname 0.0055 24 C19 -6.1021 1.8436 -2.5958 C.2 1 noname -0.0188 25 O2 -3.2521 -6.5687 2.1124 O.3 1 noname -0.3812 26 C20 -6.6123 0.5225 -2.7248 C.2 1 noname -0.0086 27 C21 -7.9359 0.4431 -3.2286 C.2 1 noname 0.0895 28 N5 -8.5872 1.3981 -3.9283 N.2 1 noname -0.2828 29 N6 -8.8170 -0.5298 -2.9661 N.2 1 noname -0.1855 30 N7 -9.8155 1.0380 -4.0883 N.3 1 noname -0.0098 31 C22 -9.9880 -0.1526 -3.5013 C.2 1 noname -0.0112 32 H1 0.8995 2.6671 1.4940 H 1 noname 0.1388 33 H2 1.4132 -1.0744 0.6655 H 1 noname 0.0531 34 H3 1.1610 -1.3759 2.5120 H 1 noname 0.0531 35 H4 -0.9923 -1.4175 3.2099 H 1 noname 0.0435 36 H5 -2.2180 -1.6010 1.7858 H 1 noname 0.0435 37 H6 -2.9856 3.3551 -0.5471 H 1 noname 0.0863 38 H7 -1.0317 -3.5466 1.0835 H 1 noname 0.0282 39 H8 0.0409 -3.3996 2.6301 H 1 noname 0.0282 40 H9 -2.2740 -3.3078 3.8220 H 1 noname 0.0305 41 H10 -0.5130 -5.4197 2.9310 H 1 noname 0.0293 42 H11 -1.4214 -5.1744 4.5677 H 1 noname 0.0293 43 H12 -4.1691 -4.0363 2.9809 H 1 noname 0.0293 44 H13 -3.3990 -3.2116 1.4672 H 1 noname 0.0293 45 H14 -4.5462 3.0581 -1.7384 H 1 noname 0.0630 46 H15 -1.5570 -7.3361 2.9147 H 1 noname 0.0566 47 H16 -2.8921 -6.7232 4.1005 H 1 noname 0.0566 48 H17 -4.6538 -5.4200 1.1854 H 1 noname 0.0566 49 H18 -2.8725 -5.2922 0.5730 H 1 noname 0.0566 50 H19 -6.2865 -1.6482 -2.3753 H 1 noname 0.0633 51 H20 -4.0128 -1.5207 0.1637 H 1 noname 0.0280 52 H21 -4.4505 -2.4850 -1.2670 H 1 noname 0.0280 53 H22 -2.9539 -1.5213 -1.2670 H 1 noname 0.0280 54 H23 -6.6069 2.6907 -3.0603 H 1 noname 0.0630 55 H24 -10.5093 1.5837 -4.5791 H 1 noname 0.1766 56 H25 -10.9199 -0.7168 -3.4653 H 1 noname 0.1028 @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 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 12 39 1 44 14 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1