REMARK Name = BDB064150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.354 1.435 1.724 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.718 1.183 2.235 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.357 0.075 1.651 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.030 -1.088 1.900 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.567 1.032 3.688 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.076 0.788 3.977 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.550 0.577 2.608 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.252 1.458 -0.141 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.890 1.875 0.525 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.069 1.280 0.214 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.943 1.047 -0.614 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.664 1.444 -1.528 0.00 0.00 +0.142 C BRANCH 12 18 ATOM 13 C LIG 1 5.534 -0.461 -1.913 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.428 0.896 -1.588 0.00 0.00 +0.167 A ATOM 15 F LIG 1 6.531 1.633 -1.382 0.00 0.00 -0.202 F ATOM 16 C LIG 1 4.181 1.506 -1.469 0.00 0.00 +0.164 A ATOM 17 F LIG 1 4.112 2.803 -1.133 0.00 0.00 -0.202 F ATOM 18 C LIG 1 3.004 0.785 -1.676 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.101 -0.577 -1.989 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.353 -1.193 -2.110 0.00 0.00 +0.012 A BRANCH 13 23 ATOM 21 C LIG 1 7.918 -0.678 0.275 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.885 -1.208 -1.115 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.843 -1.106 -2.029 0.00 0.00 +0.045 A ATOM 24 S LIG 1 7.293 -1.882 -3.498 0.00 0.00 -0.075 S ATOM 25 C LIG 1 8.805 -2.286 -2.809 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.002 -1.894 -1.572 0.00 0.00 -0.252 NA ENDBRANCH 13 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 0.522 1.950 4.555 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 0.166 2.046 5.456 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.539 0.419 0.705 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.922 0.509 1.424 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -6.036 0.771 0.386 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.267 -0.788 2.181 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.943 1.683 2.422 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.509 -0.640 -0.310 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.080 -1.510 -0.010 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.510 -0.343 -1.654 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -3.865 0.727 -2.132 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.067 -1.460 -2.540 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -3.839 -2.774 -2.502 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -3.984 -1.869 -3.687 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -1.645 -1.525 -2.780 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -0.508 -1.645 -2.984 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10