REMARK Name = BDB019222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.483 0.878 0.188 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 1.610 -0.589 0.018 0.00 0.00 +0.136 C ATOM 3 C LIG 1 2.381 -1.095 -1.182 0.00 0.00 +0.004 A ATOM 4 C LIG 1 3.537 -1.753 -0.750 0.00 0.00 +0.040 A ATOM 5 C LIG 1 4.448 -2.311 -1.621 0.00 0.00 +0.043 A ATOM 6 C LIG 1 4.168 -2.207 -2.982 0.00 0.00 +0.043 A ATOM 7 C LIG 1 3.002 -1.569 -3.441 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 5.269 -2.874 -4.126 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 3.606 -1.754 0.634 0.00 0.00 -0.283 N ATOM 10 H LIG 1 4.353 -2.144 1.190 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 2.095 -1.008 -2.537 0.00 0.00 +0.009 A ATOM 12 C LIG 1 2.518 -1.101 1.199 0.00 0.00 +0.243 C ATOM 13 O LIG 1 2.321 -0.958 2.397 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.170 -1.159 0.111 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -0.545 -0.128 0.990 0.00 0.00 +0.135 C ATOM 16 N LIG 1 -1.921 0.112 0.614 0.00 0.00 -0.262 N ATOM 17 C LIG 1 -2.111 1.181 -0.198 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -3.453 1.216 -0.410 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -4.005 0.092 0.338 0.00 0.00 +0.094 A ATOM 20 C LIG 1 -5.380 -0.166 0.323 0.00 0.00 +0.043 A ATOM 21 C LIG 1 -6.114 0.766 -0.455 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -5.535 1.871 -1.192 0.00 0.00 -0.038 A ATOM 23 C LIG 1 -6.427 2.773 -2.012 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.142 2.133 -1.192 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -0.829 1.832 -0.514 0.00 0.00 +0.076 C ATOM 26 N LIG 1 -3.009 -0.564 0.975 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 0.117 1.211 0.574 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.024 -2.618 0.507 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.041 -3.596 -0.499 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.014 -3.212 -1.785 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.161 -4.952 -0.192 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.228 -6.132 -1.445 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.221 -5.361 1.137 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.159 -4.408 2.152 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.037 -3.049 1.841 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 -7.576 0.542 -0.520 0.00 0.00 +0.246 C ATOM 37 N LIG 1 -8.345 0.867 0.594 0.00 0.00 -0.304 N ATOM 38 C LIG 1 -7.827 1.465 1.817 0.00 0.00 +0.132 C ATOM 39 C LIG 1 -9.752 0.508 0.600 0.00 0.00 +0.132 C ATOM 40 O LIG 1 -8.029 0.071 -1.560 0.00 0.00 -0.270 OA ENDBRANCH 21 36 BRANCH 1 41 ATOM 41 C LIG 1 2.193 1.827 -0.650 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 42 C LIG 1 5.697 1.798 0.898 0.00 0.00 +0.121 A ATOM 43 C LIG 1 4.306 1.841 0.756 0.00 0.00 +0.050 A ATOM 44 C LIG 1 3.698 1.778 -0.508 0.00 0.00 -0.030 A ATOM 45 C LIG 1 4.517 1.701 -1.641 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.904 1.654 -1.507 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.493 1.698 -0.241 0.00 0.00 +0.045 A BRANCH 42 48 ATOM 48 O LIG 1 6.134 1.849 2.192 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 8.135 0.527 2.550 0.00 0.00 +0.048 C ATOM 50 C LIG 1 7.535 1.919 2.447 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 6