REMARK Name = BDB019215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.304 1.749 0.224 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -2.942 0.468 -0.204 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -4.096 0.052 0.678 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -5.250 -0.080 -0.098 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -6.464 -0.459 0.434 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.503 -0.712 1.806 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.354 -0.580 2.606 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.989 -1.189 2.534 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.981 0.233 -1.423 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -5.652 0.225 -2.177 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.135 -0.191 2.042 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.647 0.584 -1.603 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.141 0.928 -2.660 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.759 -0.525 -0.231 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -0.659 0.322 -0.875 0.00 0.00 +0.135 C ATOM 16 N LIG 1 0.664 0.108 -0.341 0.00 0.00 -0.262 N ATOM 17 C LIG 1 1.150 1.116 0.420 0.00 0.00 +0.049 A ATOM 18 C LIG 1 2.398 0.709 0.772 0.00 0.00 +0.023 A ATOM 19 C LIG 1 2.589 -0.593 0.137 0.00 0.00 +0.094 A ATOM 20 C LIG 1 3.787 -1.300 0.305 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.727 -0.611 1.106 0.00 0.00 +0.039 A ATOM 22 C LIG 1 4.489 0.665 1.725 0.00 0.00 +0.014 A ATOM 23 C LIG 1 3.293 1.397 1.578 0.00 0.00 +0.012 A ATOM 24 C LIG 1 0.167 2.200 0.566 0.00 0.00 +0.076 C ATOM 25 N LIG 1 1.484 -0.916 -0.571 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 -0.976 1.782 -0.423 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.029 -1.886 -0.852 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.390 -2.956 -0.014 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.474 -2.747 1.310 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.668 -4.223 -0.527 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.122 -5.514 0.518 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.588 -4.451 -1.898 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.231 -3.405 -2.748 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.956 -2.134 -2.231 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 6.022 -1.282 1.345 0.00 0.00 +0.244 C ATOM 36 N LIG 1 7.180 -0.651 0.962 0.00 0.00 -0.309 N ATOM 37 H LIG 1 7.992 -1.252 1.077 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 6.047 -2.389 1.869 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 7.292 0.365 -0.076 0.00 0.00 +0.132 C BRANCH 39 40 ATOM 40 C LIG 1 8.743 0.804 -0.260 0.00 0.00 +0.174 C BRANCH 40 41 ATOM 41 O LIG 1 9.564 -0.309 -0.609 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 9.215 -0.691 -1.433 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 21 35 BRANCH 1 44 ATOM 43 C LIG 1 -2.521 4.180 0.693 0.00 0.00 +0.020 C ATOM 44 C LIG 1 -3.110 2.954 0.002 0.00 0.00 +0.083 C ENDBRANCH 1 44 TORSDOF 6