REMARK Name = BDB021050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.599 5.386 -0.795 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -2.528 4.338 0.194 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.176 4.614 1.098 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.513 3.387 0.244 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.367 2.453 1.255 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.073 2.063 1.815 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.743 0.669 1.390 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.673 -0.189 0.831 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.049 -1.384 0.555 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.780 -1.319 0.914 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.045 0.212 0.562 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.578 -0.067 1.437 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.409 1.438 1.392 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.457 3.369 -0.541 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.714 0.378 1.926 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.879 0.303 1.111 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.118 0.742 1.633 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.270 0.684 0.835 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.179 0.205 -0.465 0.00 0.00 +0.075 A ATOM 20 N LIG 1 3.016 -0.230 -0.996 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 3.188 1.232 2.946 0.00 0.00 +0.011 A ATOM 22 C LIG 1 2.046 1.297 3.741 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.913 -0.175 -0.210 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.826 0.873 3.230 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.249 0.950 4.031 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.343 0.126 -1.331 0.00 0.00 +0.041 A ATOM 27 C LIG 1 6.504 0.941 -1.464 0.00 0.00 +0.069 A ATOM 28 C LIG 1 6.862 2.186 -0.740 0.00 0.00 +0.068 C ATOM 29 N LIG 1 7.340 0.469 -2.401 0.00 0.00 -0.176 NA ATOM 30 N LIG 1 6.704 -0.609 -2.890 0.00 0.00 -0.274 N ATOM 31 C LIG 1 7.310 -1.368 -3.956 0.00 0.00 +0.172 C ATOM 32 C LIG 1 5.511 -0.856 -2.287 0.00 0.00 +0.118 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 33 ATOM 33 C LIG 1 -2.668 -2.611 -0.058 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -3.614 -3.337 0.916 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -4.658 -4.207 0.210 0.00 0.00 +0.076 C ATOM 36 C LIG 1 -4.138 -4.757 -1.105 0.00 0.00 +0.249 C ATOM 37 F LIG 1 -5.066 -5.571 -1.664 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -3.051 -5.532 -0.853 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -3.757 -3.666 -2.098 0.00 0.00 +0.076 C ATOM 40 C LIG 1 -3.312 -2.362 -1.424 0.00 0.00 +0.017 C ENDBRANCH 9 33 TORSDOF 3