REMARK Name = BDB000039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.175 -1.213 -0.904 0.00 0.00 -0.311 N ATOM 2 H LIG 1 0.272 -1.073 0.011 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.208 -0.203 -1.812 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.368 0.531 -1.594 0.00 0.00 +0.071 A ATOM 5 C LIG 1 2.273 0.534 -0.446 0.00 0.00 +0.256 C ATOM 6 N LIG 1 3.255 1.448 -0.707 0.00 0.00 -0.222 N ATOM 7 C LIG 1 3.027 2.091 -1.894 0.00 0.00 +0.255 C ATOM 8 O LIG 1 3.666 2.983 -2.418 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 2.089 -0.125 0.559 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 1.823 1.501 -2.470 0.00 0.00 +0.051 A ATOM 11 C LIG 1 1.159 1.803 -3.639 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -0.007 1.086 -3.902 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.473 0.098 -3.002 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 4.273 1.882 0.241 0.00 0.00 +0.171 C ATOM 15 C LIG 1 3.571 2.609 1.387 0.00 0.00 +0.240 C ATOM 16 O LIG 1 2.767 3.521 1.198 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 3.833 2.164 2.658 0.00 0.00 -0.255 N ATOM 18 H LIG 1 3.320 2.646 3.387 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 4.247 0.908 3.012 0.00 0.00 +0.219 C ATOM 20 O LIG 1 4.112 0.505 4.165 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 4.812 0.029 1.924 0.00 0.00 +0.098 C ATOM 22 C LIG 1 5.256 0.809 0.700 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 28 ATOM 23 C LIG 1 -6.188 -3.794 0.463 0.00 0.00 +0.173 C ATOM 24 N LIG 1 -5.165 -3.625 -0.542 0.00 0.00 -0.267 N ATOM 25 C LIG 1 -3.968 -2.966 -0.391 0.00 0.00 +0.072 A ATOM 26 C LIG 1 -3.328 -3.089 -1.620 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.052 -2.521 -1.799 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -1.440 -1.829 -0.742 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -2.128 -1.721 0.484 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.224 -3.835 -2.416 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.388 -2.298 0.693 0.00 0.00 +0.076 A ATOM 32 N LIG 1 -5.344 -4.158 -1.767 0.00 0.00 -0.179 NA BRANCH 29 33 ATOM 33 O LIG 1 -1.543 -1.122 1.582 0.00 0.00 -0.454 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.436 0.253 1.612 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -0.578 0.753 2.595 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -0.384 2.127 2.716 0.00 0.00 +0.044 A ATOM 37 CL LIG 1 0.659 2.738 3.942 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -1.037 3.010 1.858 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.904 2.514 0.884 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -2.113 1.137 0.766 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 28 TORSDOF 5