REMARK Name = BDB022998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.299 2.583 -3.598 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.205 2.474 -2.533 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.209 1.118 -1.913 0.00 0.00 -0.290 N ATOM 4 C LIG 1 -2.042 0.980 -0.803 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.865 1.868 -0.544 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.145 0.221 -2.438 0.00 0.00 +0.122 C ATOM 7 C LIG 1 -0.201 -1.282 -2.196 0.00 0.00 +0.035 C ATOM 8 C LIG 1 1.203 0.863 -2.140 0.00 0.00 +0.070 A ATOM 9 C LIG 1 1.322 2.204 -2.465 0.00 0.00 -0.004 A ATOM 10 C LIG 1 2.542 2.771 -2.199 0.00 0.00 +0.120 A ATOM 11 N LIG 1 3.558 2.093 -1.633 0.00 0.00 -0.223 NA ATOM 12 C LIG 1 3.348 0.800 -1.337 0.00 0.00 +0.216 A ATOM 13 N LIG 1 2.198 0.154 -1.571 0.00 0.00 -0.217 NA ATOM 14 C LIG 1 0.172 2.906 -3.120 0.00 0.00 +0.060 C ENDROOT BRANCH 4 15 ATOM 15 C LIG 1 -1.909 -0.207 0.155 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -3.186 -0.374 1.032 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -2.826 -1.006 2.394 0.00 0.00 +0.093 C ATOM 18 N LIG 1 -1.867 -0.217 3.184 0.00 0.00 -0.305 NA ATOM 19 C LIG 1 -2.534 0.577 4.214 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -0.992 0.632 2.366 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -0.652 -0.021 1.027 0.00 0.00 +0.029 C BRANCH 16 22 ATOM 22 C LIG 1 -4.259 -1.157 0.281 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -4.195 -2.550 0.120 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.186 -3.231 -0.590 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.249 -2.531 -1.155 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.320 -1.147 -1.015 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.331 -0.465 -0.304 0.00 0.00 +0.004 A ENDBRANCH 16 22 ENDBRANCH 4 15 BRANCH 12 28 ATOM 28 N LIG 1 4.354 0.046 -0.759 0.00 0.00 -0.308 N ATOM 29 H LIG 1 3.913 -0.768 -0.341 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 5.146 0.783 0.215 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 C LIG 1 5.960 -0.087 1.137 0.00 0.00 +0.080 A ATOM 32 N LIG 1 5.367 -1.044 1.871 0.00 0.00 -0.175 NA ATOM 33 N LIG 1 6.382 -1.611 2.547 0.00 0.00 -0.274 N ATOM 34 C LIG 1 6.110 -2.704 3.449 0.00 0.00 +0.172 C ATOM 35 C LIG 1 7.595 -1.050 2.278 0.00 0.00 +0.108 A ATOM 36 C LIG 1 7.357 -0.056 1.360 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 12 28 TORSDOF 5