REMARK Name = BDB064137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 1.319 2.316 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.330 -0.038 2.010 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.460 -0.428 1.329 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.650 -1.623 1.063 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.412 -1.039 2.545 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.675 -0.252 3.284 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.021 1.104 3.550 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.232 1.192 0.109 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.228 0.294 0.036 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.013 1.981 1.203 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.438 3.117 1.334 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.045 1.623 -1.002 0.00 0.00 +0.139 C BRANCH 12 18 ATOM 13 C LIG 1 3.964 -2.157 -2.615 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.789 -0.947 -1.739 0.00 0.00 -0.042 A ATOM 15 C LIG 1 4.809 -0.508 -0.870 0.00 0.00 -0.007 A ATOM 16 C LIG 1 4.595 0.623 -0.066 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.385 1.315 -0.118 0.00 0.00 +0.006 A ATOM 18 C LIG 1 2.364 0.893 -0.980 0.00 0.00 -0.030 A ATOM 19 C LIG 1 2.572 -0.240 -1.779 0.00 0.00 +0.009 A BRANCH 15 20 ATOM 20 C LIG 1 6.102 -1.185 -0.788 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.253 -1.006 -1.540 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.446 -0.044 -2.657 0.00 0.00 +0.067 C ATOM 23 N LIG 1 8.315 -1.828 -1.189 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.962 -2.595 -0.181 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.364 -2.397 0.401 0.00 0.00 -0.075 S ENDBRANCH 15 20 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 1.073 -0.869 4.496 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.294 -0.963 5.071 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.499 0.637 0.888 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -4.707 0.780 1.874 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -5.456 -0.550 2.099 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.710 1.808 1.301 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.250 1.302 3.248 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -3.945 0.191 -0.438 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.438 -0.695 -0.461 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.242 0.525 -1.572 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -2.345 1.358 -1.604 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.615 -0.241 -2.797 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -2.500 -0.918 -3.587 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -3.452 -1.757 -2.791 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -4.707 0.320 -3.549 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -5.597 0.746 -4.161 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10