REMARK Name = BDB013631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.964 1.938 2.818 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.729 1.916 1.959 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.796 1.888 0.552 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.401 1.866 -0.196 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.661 1.849 0.422 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.700 1.864 1.825 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.526 1.893 2.580 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.122 1.884 -0.193 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.932 0.665 0.066 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 4.597 0.927 -0.112 0.00 0.00 +0.064 S ATOM 11 O LIG 1 4.894 1.147 -1.511 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 4.958 1.942 0.859 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.293 -0.595 0.394 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.075 -1.799 -0.281 0.00 0.00 +0.059 A ATOM 15 C LIG 1 5.731 -2.926 0.251 0.00 0.00 +0.045 A ATOM 16 C LIG 1 6.545 -2.812 1.368 0.00 0.00 +0.112 A ATOM 17 N LIG 1 6.764 -1.651 2.008 0.00 0.00 -0.261 NA ATOM 18 N LIG 1 4.261 -2.008 -1.400 0.00 0.00 -0.330 N ATOM 19 C LIG 1 5.031 -2.393 -2.596 0.00 0.00 +0.129 C ATOM 20 C LIG 1 3.093 -1.159 -1.718 0.00 0.00 +0.122 C ATOM 21 C LIG 1 6.130 -0.566 1.506 0.00 0.00 +0.141 A ATOM 22 C LIG 1 2.345 -0.585 -0.509 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.982 1.831 -0.347 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.852 0.589 -0.061 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -3.409 -0.755 -0.225 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -2.013 -1.121 -0.640 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.338 -1.783 0.066 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -4.187 -3.147 0.012 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -5.332 -3.710 0.371 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.195 -2.719 0.651 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -7.528 -3.049 1.078 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.630 -1.484 0.478 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -6.095 -0.180 0.634 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -5.182 0.840 0.355 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -2.936 2.080 -1.865 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.486 3.474 -2.193 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.456 3.774 -2.773 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.363 4.420 -1.809 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -2.946 5.262 -2.090 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7