REMARK Name = BDB014193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.125 1.761 -4.818 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.886 0.939 -3.939 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -0.297 0.885 -3.218 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -1.311 1.923 -3.411 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -1.958 2.331 -2.068 0.00 0.00 +0.125 C ATOM 6 N LIG 1 -2.446 1.140 -1.324 0.00 0.00 -0.312 N ATOM 7 C LIG 1 -1.391 0.112 -1.138 0.00 0.00 +0.125 C ATOM 8 C LIG 1 -0.780 -0.293 -2.484 0.00 0.00 +0.127 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -3.027 1.510 -0.081 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -2.424 1.141 1.068 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -3.044 1.505 2.204 0.00 0.00 +0.180 A ATOM 12 C LIG 1 -4.236 2.210 2.236 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -4.508 2.356 3.569 0.00 0.00 -0.333 N ATOM 14 H LIG 1 -5.310 2.823 3.970 0.00 0.00 +0.167 HD ATOM 15 C LIG 1 -3.490 1.762 4.286 0.00 0.00 +0.215 A ATOM 16 C LIG 1 -4.888 2.595 1.073 0.00 0.00 +0.033 A ATOM 17 N LIG 1 -2.593 1.232 3.467 0.00 0.00 -0.204 NA ATOM 18 C LIG 1 -4.240 2.218 -0.107 0.00 0.00 +0.046 A BRANCH 15 19 ATOM 19 C LIG 1 -3.494 1.787 5.778 0.00 0.00 +0.450 C ATOM 20 F LIG 1 -3.496 0.546 6.322 0.00 0.00 -0.163 F ATOM 21 F LIG 1 -2.426 2.454 6.284 0.00 0.00 -0.163 F ATOM 22 F LIG 1 -4.606 2.419 6.250 0.00 0.00 -0.163 F ENDBRANCH 15 19 ENDBRANCH 6 9 BRANCH 2 23 ATOM 23 C LIG 1 1.947 -0.017 -3.564 0.00 0.00 +0.037 A ATOM 24 C LIG 1 2.547 0.095 -2.300 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.516 -0.832 -1.900 0.00 0.00 -0.041 A ATOM 26 C LIG 1 3.880 -1.851 -2.796 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.297 -1.939 -4.069 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.329 -1.017 -4.460 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 4.176 -0.726 -0.544 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 3.874 -1.911 0.365 0.00 0.00 +0.074 A ATOM 31 C LIG 1 2.631 -1.933 1.183 0.00 0.00 +0.011 A ATOM 32 C LIG 1 2.414 -3.060 1.976 0.00 0.00 +0.050 A ATOM 33 C LIG 1 1.270 -3.162 2.777 0.00 0.00 +0.014 A ATOM 34 C LIG 1 0.335 -2.128 2.784 0.00 0.00 +0.001 A ATOM 35 C LIG 1 0.548 -0.998 1.998 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.415 -4.138 1.986 0.00 0.00 +0.272 A ATOM 37 O LIG 1 3.280 -5.133 2.692 0.00 0.00 -0.266 OA ATOM 38 N LIG 1 4.504 -3.957 1.170 0.00 0.00 -0.242 N ATOM 39 H LIG 1 5.215 -4.680 1.179 0.00 0.00 +0.192 HD ATOM 40 C LIG 1 1.693 -0.895 1.201 0.00 0.00 +0.010 A ATOM 41 N LIG 1 4.745 -2.879 0.378 0.00 0.00 -0.175 NA ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 2 23 TORSDOF 5