REMARK Name = BDB018046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.736 0.655 -0.897 0.00 0.00 -0.295 N ATOM 2 C LIG 1 1.429 1.508 0.148 0.00 0.00 +0.221 C ATOM 3 O LIG 1 1.954 2.585 0.379 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.288 0.908 0.932 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.084 1.387 0.450 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.978 0.132 0.633 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.136 0.073 -0.343 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.341 0.037 0.364 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.571 -0.011 -0.257 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.577 -0.020 -1.651 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.379 0.021 -2.385 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.079 -0.081 -2.491 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.103 0.062 1.729 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.804 0.042 2.454 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.143 0.069 -1.730 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.053 -1.026 0.648 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.742 0.122 2.011 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.263 0.148 3.136 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.320 -0.564 0.506 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.932 -0.540 -0.899 0.00 0.00 +0.127 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.600 2.692 1.028 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.382 3.535 0.222 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.639 3.170 -1.045 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.894 4.739 0.707 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.856 5.752 -0.300 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.634 5.127 2.018 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.863 4.304 2.837 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.351 3.097 2.348 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 29 ATOM 29 C LIG 1 2.753 0.921 -1.896 0.00 0.00 +0.143 C BRANCH 29 33 ATOM 30 C LIG 1 6.326 -1.370 -1.127 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.502 -1.706 -2.204 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.350 -0.960 -2.462 0.00 0.00 +0.006 A ATOM 33 C LIG 1 4.008 0.123 -1.639 0.00 0.00 -0.030 A ATOM 34 C LIG 1 4.833 0.440 -0.547 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.985 -0.304 -0.286 0.00 0.00 +0.015 A BRANCH 30 37 ATOM 36 O LIG 1 7.560 -3.397 -1.026 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.535 -2.188 -0.883 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.611 -1.451 -0.536 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.489 -0.487 -0.625 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 16 40 ATOM 40 C LIG 1 -1.451 -2.275 0.035 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -0.603 -3.403 0.551 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.222 -4.742 0.870 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.729 -3.862 1.984 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 7