REMARK Name = BDB003423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.932 0.178 -1.712 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.675 0.800 -1.637 0.00 0.00 +0.309 C ATOM 3 O LIG 1 -1.073 1.026 -0.585 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 -1.104 1.187 -2.848 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -1.639 0.741 -4.115 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -3.129 0.943 -4.100 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -3.696 0.117 -2.966 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -5.404 -1.503 0.635 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -4.857 -0.800 -0.458 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -3.478 -0.540 -0.575 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -2.652 -1.047 0.439 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -3.172 -1.763 1.522 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.540 -1.990 1.619 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 -10.352 -0.251 1.563 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -9.137 -0.958 1.222 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -9.508 -2.270 0.936 0.00 0.00 +0.140 A ATOM 17 N LIG 1 -8.717 -3.298 0.576 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 -7.406 -2.965 0.500 0.00 0.00 +0.123 A ATOM 19 C LIG 1 -6.852 -1.710 0.747 0.00 0.00 +0.019 A ATOM 20 N LIG 1 -10.861 -2.378 1.083 0.00 0.00 -0.346 N ATOM 21 H LIG 1 -11.374 -3.235 0.936 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 -7.754 -0.695 1.117 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 -7.253 0.906 1.477 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -11.384 -1.171 1.455 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 -11.886 1.680 2.238 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -10.470 1.194 1.961 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 0.270 1.699 -2.826 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 C LIG 1 1.316 0.573 -2.690 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 2.707 1.065 -2.631 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 3.011 1.751 -1.347 0.00 0.00 +0.103 C ATOM 31 C LIG 1 3.074 0.834 -0.098 0.00 0.00 +0.120 C ATOM 32 N LIG 1 4.026 -0.283 -0.310 0.00 0.00 -0.327 N ATOM 33 C LIG 1 3.782 -1.009 -1.569 0.00 0.00 +0.120 C ATOM 34 C LIG 1 3.672 -0.053 -2.783 0.00 0.00 +0.103 C BRANCH 32 35 ATOM 35 C LIG 1 5.324 -0.081 0.165 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.528 0.264 1.512 0.00 0.00 +0.023 A ATOM 37 C LIG 1 6.807 0.463 2.046 0.00 0.00 +0.006 A ATOM 38 C LIG 1 7.943 0.319 1.246 0.00 0.00 -0.035 A ATOM 39 C LIG 1 7.759 -0.037 -0.095 0.00 0.00 +0.006 A ATOM 40 C LIG 1 6.473 -0.240 -0.618 0.00 0.00 +0.023 A BRANCH 38 41 ATOM 41 C LIG 1 9.324 0.510 1.845 0.00 0.00 +0.106 C ATOM 42 C LIG 1 10.177 1.538 1.102 0.00 0.00 +0.227 C ATOM 43 O LIG 1 9.725 2.529 0.533 0.00 0.00 -0.275 OA ATOM 44 N LIG 1 11.539 1.350 1.160 0.00 0.00 -0.256 N ATOM 45 H LIG 1 12.095 2.065 0.712 0.00 0.00 +0.157 HD ATOM 46 C LIG 1 12.233 0.404 1.868 0.00 0.00 +0.219 C ATOM 47 O LIG 1 13.455 0.446 1.952 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 11.413 -0.636 2.591 0.00 0.00 +0.097 C ATOM 49 C LIG 1 10.062 -0.832 1.924 0.00 0.00 +0.026 C ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 8