REMARK Name = BDB036320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 -0.203 0.807 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.630 -1.262 1.627 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.482 -2.110 2.526 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.422 -2.793 3.401 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.843 -2.910 2.544 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.694 -1.719 1.649 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.679 -1.133 0.868 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.345 -0.039 0.060 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.005 0.414 0.046 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.428 0.299 0.719 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.879 -1.104 -1.124 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.379 -0.532 0.088 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.840 0.744 0.067 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.202 1.860 -0.442 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.826 3.113 -0.339 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.066 3.208 0.275 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.633 2.050 0.773 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 7.864 4.717 0.415 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.615 1.828 -1.176 0.00 0.00 +0.066 S ATOM 20 O LIG 1 3.817 1.756 -2.608 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.861 2.921 -0.596 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.884 0.406 -0.689 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 7.042 0.834 0.689 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.368 -0.856 -1.290 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 7.132 -1.442 -2.268 0.00 0.00 +0.007 C ATOM 26 C LIG 1 5.726 -0.865 -2.390 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.368 0.645 -0.845 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.794 0.742 -0.273 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -4.096 1.680 0.760 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.054 2.604 1.336 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.422 1.721 1.247 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.969 2.522 2.220 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.248 2.205 2.350 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -7.506 1.212 1.482 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.833 0.658 1.425 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -6.400 0.869 0.742 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -6.150 -0.066 -0.272 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -7.165 -1.025 -0.826 0.00 0.00 +0.046 C ATOM 39 C LIG 1 -4.822 -0.100 -0.748 0.00 0.00 +0.010 A ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -2.215 0.206 -2.321 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -2.156 -1.283 -2.595 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -2.671 -2.164 -1.926 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.513 -1.568 -3.758 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.173 -0.784 -4.234 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 8 27 TORSDOF 8