REMARK Name = BDB022830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 0.614 -1.437 0.00 0.00 +0.097 C ATOM 2 C LIG 1 0.470 -0.828 -1.983 0.00 0.00 +0.176 C ATOM 3 C LIG 1 1.885 -1.021 -2.545 0.00 0.00 +0.169 C ATOM 4 C LIG 1 2.798 -0.273 -1.547 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.862 0.620 -0.698 0.00 0.00 +0.065 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.610 -1.139 -0.701 0.00 0.00 -0.326 N ATOM 7 C LIG 1 4.902 -0.858 -0.322 0.00 0.00 +0.146 A ATOM 8 C LIG 1 5.327 -1.861 0.537 0.00 0.00 +0.058 A ATOM 9 C LIG 1 6.629 -1.751 1.044 0.00 0.00 +0.129 A ATOM 10 N LIG 1 7.387 -0.703 0.672 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 6.850 0.201 -0.169 0.00 0.00 +0.225 A ATOM 12 C LIG 1 4.247 -2.773 0.672 0.00 0.00 +0.032 A ATOM 13 N LIG 1 5.619 0.209 -0.710 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 3.200 -2.300 -0.091 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 7.199 -2.679 1.905 0.00 0.00 -0.343 N ATOM 16 H LIG 1 6.848 -3.621 1.804 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 8.207 -2.576 1.922 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.520 -1.024 -2.983 0.00 0.00 -0.386 OA ATOM 19 H LIG 1 -0.077 -0.880 -3.845 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 1.956 -0.415 -3.849 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 1.617 0.503 -3.756 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 O LIG 1 0.617 1.542 -2.530 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 0.491 2.442 -2.172 0.00 0.00 +0.210 HD ENDBRANCH 1 22 BRANCH 1 24 ATOM 24 C LIG 1 -0.651 0.990 -0.513 0.00 0.00 +0.042 C BRANCH 24 25 ATOM 25 C LIG 1 -2.014 1.087 -1.210 0.00 0.00 +0.038 C BRANCH 25 33 ATOM 26 C LIG 1 -6.536 -0.238 2.677 0.00 0.00 +0.135 A ATOM 27 C LIG 1 -6.833 1.043 3.148 0.00 0.00 +0.081 A ATOM 28 CL LIG 1 -8.078 1.325 4.311 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 -6.116 2.122 2.647 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -5.116 1.900 1.691 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.873 0.575 1.279 0.00 0.00 +0.076 A ATOM 32 C LIG 1 -3.871 0.348 0.340 0.00 0.00 +0.032 A ATOM 33 C LIG 1 -3.109 1.391 -0.215 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -3.363 2.700 0.196 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.355 2.943 1.142 0.00 0.00 +0.133 A ATOM 36 F LIG 1 -4.567 4.206 1.544 0.00 0.00 -0.205 F ATOM 37 N LIG 1 -5.568 -0.470 1.765 0.00 0.00 -0.231 NA BRANCH 26 38 ATOM 38 N LIG 1 -7.185 -1.377 3.154 0.00 0.00 -0.342 N ATOM 39 H LIG 1 -8.194 -1.271 3.144 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -6.860 -2.183 2.627 0.00 0.00 +0.144 HD ENDBRANCH 26 38 ENDBRANCH 25 33 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9