REMARK Name = BDB019423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.794 0.275 1.255 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.019 0.264 2.371 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.419 1.515 3.029 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.728 1.105 4.469 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.221 -0.331 4.326 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.303 -0.878 3.232 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.040 1.343 0.682 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.646 2.129 2.321 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.355 2.692 1.098 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.448 2.461 0.689 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.778 2.107 2.796 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.371 3.244 0.236 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.856 2.229 -0.768 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.389 2.246 -2.089 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.832 1.291 -3.012 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.746 0.300 -2.635 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.204 0.280 -1.310 0.00 0.00 +0.010 A ATOM 18 C LIG 1 3.765 1.234 -0.387 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 4.197 -0.694 -3.600 0.00 0.00 +0.086 A ATOM 20 N LIG 1 5.449 -1.252 -3.614 0.00 0.00 -0.257 N ATOM 21 H LIG 1 6.236 -1.070 -3.002 0.00 0.00 +0.191 HD ATOM 22 N LIG 1 5.595 -2.141 -4.609 0.00 0.00 -0.068 NA ATOM 23 N LIG 1 4.455 -2.174 -5.280 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 3.593 -1.296 -4.687 0.00 0.00 +0.164 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.088 -1.028 5.554 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.465 -1.916 5.434 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.317 -1.084 0.711 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -2.675 -0.932 0.183 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.772 -0.996 1.038 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -3.796 -1.368 2.196 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.927 -0.481 0.298 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.484 -0.047 -0.948 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.374 0.516 -1.848 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.715 0.631 -1.463 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.148 0.185 -0.199 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.245 -0.380 0.702 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.013 -0.276 -1.075 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -0.781 -3.155 -0.667 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.289 -1.777 -0.217 0.00 0.00 +0.012 C ATOM 40 C LIG 1 0.170 -0.956 -1.424 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8