REMARK Name = BDB022750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.665 -1.005 1.387 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -1.855 -0.153 0.254 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -1.355 -0.893 -0.800 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.914 -2.072 -0.282 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -1.122 -2.184 1.043 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.396 1.193 0.118 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -3.355 1.541 1.030 0.00 0.00 -0.306 N ATOM 8 H LIG 1 -3.668 0.896 1.741 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.060 1.940 -0.798 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.064 2.799 0.971 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 C LIG 1 -5.354 2.744 1.755 0.00 0.00 +0.093 A ATOM 12 C LIG 1 -6.245 3.812 1.675 0.00 0.00 +0.147 A ATOM 13 F LIG 1 -5.958 4.888 0.930 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.435 3.771 2.389 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -7.716 2.644 3.151 0.00 0.00 +0.062 A ATOM 16 CL LIG 1 -9.190 2.525 4.022 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -6.786 1.611 3.185 0.00 0.00 +0.131 A ATOM 18 N LIG 1 -5.606 1.636 2.519 0.00 0.00 -0.254 NA ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 19 ATOM 19 C LIG 1 -1.934 -0.728 2.836 0.00 0.00 +0.217 C BRANCH 19 21 ATOM 20 C LIG 1 -0.021 0.530 3.448 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -1.438 0.545 3.273 0.00 0.00 -0.377 OA ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 4 22 ATOM 22 C LIG 1 -0.317 -3.181 -1.019 0.00 0.00 +0.178 C BRANCH 22 23 ATOM 23 C LIG 1 1.098 -2.881 -1.457 0.00 0.00 -0.026 A ATOM 24 C LIG 1 1.433 -2.882 -2.818 0.00 0.00 +0.006 A ATOM 25 C LIG 1 2.745 -2.625 -3.227 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.750 -2.374 -2.283 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.417 -2.377 -0.922 0.00 0.00 +0.006 A ATOM 28 C LIG 1 2.105 -2.627 -0.514 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 5.177 -2.141 -2.725 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 N LIG 1 5.659 -0.782 -2.476 0.00 0.00 -0.311 N ATOM 31 C LIG 1 6.620 -0.589 -1.487 0.00 0.00 +0.252 A ATOM 32 O LIG 1 7.055 -1.464 -0.742 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 7.150 0.794 -1.361 0.00 0.00 +0.070 A ATOM 34 C LIG 1 6.690 1.773 -2.152 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.666 1.502 -3.126 0.00 0.00 +0.018 A ATOM 36 C LIG 1 5.186 0.261 -3.259 0.00 0.00 +0.089 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 9