REMARK Name = BDB036333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 -0.427 -1.384 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.307 0.065 -2.661 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.690 0.660 -3.473 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.998 0.739 -2.982 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -3.042 1.473 -4.155 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.778 1.688 -5.275 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.348 0.252 -1.698 0.00 0.00 -0.017 A ATOM 8 C LIG 1 -0.582 1.217 -4.793 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -1.314 -0.331 -0.932 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.054 -1.111 -0.503 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 2.433 -0.421 -0.540 0.00 0.00 -0.034 A ATOM 12 C LIG 1 2.676 0.755 0.235 0.00 0.00 -0.017 A ATOM 13 C LIG 1 1.605 1.393 1.077 0.00 0.00 +0.046 C ATOM 14 C LIG 1 3.979 1.302 0.203 0.00 0.00 +0.116 A ATOM 15 N LIG 1 4.503 2.390 0.861 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 5.789 2.488 0.551 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 6.075 1.478 -0.290 0.00 0.00 -0.244 N ATOM 18 C LIG 1 4.972 0.716 -0.570 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.756 -0.404 -1.369 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.469 -0.951 -1.341 0.00 0.00 +0.007 A BRANCH 17 21 ATOM 21 C LIG 1 7.447 1.242 -0.684 0.00 0.00 +0.147 C BRANCH 21 22 ATOM 22 C LIG 1 8.112 0.124 0.120 0.00 0.00 +0.046 C BRANCH 22 23 ATOM 23 C LIG 1 8.238 0.451 1.605 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 S LIG 1 8.880 -0.946 2.519 0.00 0.00 -0.034 S ATOM 25 O LIG 1 7.859 -1.977 2.514 0.00 0.00 -0.175 OA ATOM 26 O LIG 1 10.223 -1.226 2.038 0.00 0.00 -0.175 OA ATOM 27 C LIG 1 9.015 -0.314 4.175 0.00 0.00 +0.194 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 10 11 BRANCH 10 28 ATOM 28 C LIG 1 1.093 -2.624 -0.801 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 C LIG 1 -0.070 -3.317 -0.139 0.00 0.00 +0.308 C ATOM 30 O LIG 1 -0.174 -3.446 1.073 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -0.971 -3.747 -1.062 0.00 0.00 -0.465 OA BRANCH 31 33 ATOM 32 C LIG 1 -1.924 -5.863 -0.391 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -2.152 -4.369 -0.530 0.00 0.00 +0.229 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 10 28 ENDBRANCH 1 10 BRANCH 7 34 ATOM 34 C LIG 1 -3.770 0.246 -1.169 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 N LIG 1 -3.847 0.465 0.298 0.00 0.00 -0.169 NA ATOM 36 S LIG 1 -4.828 -0.581 1.178 0.00 0.00 +0.066 S ATOM 37 O LIG 1 -4.560 -1.924 0.704 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 -4.695 -0.247 2.580 0.00 0.00 -0.153 OA ATOM 39 C LIG 1 -6.486 -0.210 0.735 0.00 0.00 +0.168 A ATOM 40 C LIG 1 -6.890 1.014 0.232 0.00 0.00 +0.242 A ATOM 41 N LIG 1 -8.169 1.240 -0.156 0.00 0.00 -0.218 NA ATOM 42 C LIG 1 -9.065 0.233 -0.016 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -8.741 -1.013 0.486 0.00 0.00 +0.061 A ATOM 44 CL LIG 1 -9.922 -2.246 0.627 0.00 0.00 -0.082 Cl ATOM 45 O LIG 1 -6.100 2.095 -0.009 0.00 0.00 -0.470 OA ATOM 46 C LIG 1 -5.209 2.444 1.058 0.00 0.00 +0.191 C ATOM 47 C LIG 1 -7.428 -1.242 0.865 0.00 0.00 +0.055 A ATOM 48 C LIG 1 -3.814 1.893 0.716 0.00 0.00 +0.154 C BRANCH 46 49 ATOM 49 C LIG 1 -5.210 3.978 1.151 0.00 0.00 +0.042 C ATOM 50 C LIG 1 -4.386 4.515 2.311 0.00 0.00 +0.007 C ENDBRANCH 46 49 ENDBRANCH 34 35 ENDBRANCH 7 34 TORSDOF 13