REMARK Name = BDB001430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.149 -1.189 0.103 0.00 0.00 -0.272 N ATOM 2 C LIG 1 0.872 -1.516 -0.532 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.135 -0.200 -0.801 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.144 0.100 -1.969 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.298 0.582 0.275 0.00 0.00 -0.268 N ATOM 6 C LIG 1 -0.126 0.228 1.654 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.010 -0.426 2.164 0.00 0.00 +0.059 A ATOM 8 C LIG 1 1.091 -0.773 3.529 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.046 -0.482 4.395 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.075 0.183 3.921 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.168 -1.024 6.393 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -1.151 0.542 2.571 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.244 -0.673 1.387 0.00 0.00 +0.250 C ATOM 14 O LIG 1 3.317 -0.433 1.942 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.051 -2.618 0.142 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.338 -2.708 -0.061 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.087 -3.724 0.540 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.455 -4.677 1.333 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.380 -5.923 2.072 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.078 -4.631 1.518 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.671 -3.616 0.917 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 3.349 -1.260 -0.729 0.00 0.00 +0.064 C ATOM 23 C LIG 1 4.506 -2.144 -0.279 0.00 0.00 +0.033 C ATOM 24 C LIG 1 3.691 -2.558 -1.455 0.00 0.00 +0.033 C BRANCH 22 30 ATOM 25 C LIG 1 3.518 1.574 -3.358 0.00 0.00 +0.043 A ATOM 26 C LIG 1 4.288 2.522 -2.667 0.00 0.00 +0.062 A ATOM 27 CL LIG 1 4.661 4.052 -3.384 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 4.790 2.245 -1.397 0.00 0.00 +0.022 A ATOM 29 C LIG 1 4.498 1.024 -0.788 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.694 0.060 -1.423 0.00 0.00 -0.022 A ATOM 31 C LIG 1 3.197 0.375 -2.703 0.00 0.00 +0.030 A BRANCH 25 32 ATOM 32 N LIG 1 2.890 1.875 -4.580 0.00 0.00 -0.357 N ATOM 33 H LIG 1 3.358 2.616 -5.096 0.00 0.00 +0.142 HD ATOM 34 H LIG 1 2.660 1.069 -5.151 0.00 0.00 +0.142 HD ENDBRANCH 25 32 ENDBRANCH 22 30 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 -1.073 1.791 -0.064 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 -2.522 1.488 -0.517 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 -3.322 2.710 -0.711 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -4.500 2.461 -1.574 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -5.630 1.687 -0.876 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -6.056 2.353 0.317 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -4.960 2.538 1.219 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -3.802 3.306 0.556 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 7