REMARK Name = BDB028930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.237 3.974 3.028 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.723 3.329 1.840 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.450 2.251 1.320 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.497 1.838 1.811 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.844 1.677 0.136 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.179 0.593 -0.723 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.182 0.534 -1.685 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.274 1.533 -1.432 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.668 2.230 -0.323 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.976 3.269 0.201 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.543 3.772 1.258 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.304 -0.326 -0.703 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.096 -1.708 -0.827 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.172 -2.614 -0.810 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.474 -2.115 -0.666 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.680 -0.734 -0.545 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.282 -0.108 -0.376 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.607 0.156 -0.565 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 4.832 -4.062 -0.951 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.676 -4.440 -1.103 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.851 -4.966 -0.908 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.814 -4.665 -0.798 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.638 -5.947 -1.010 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.558 -2.962 -0.643 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.353 -2.405 -0.522 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.100 1.830 -2.231 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.151 1.186 -1.668 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.599 1.766 -0.492 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.991 2.474 -0.073 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.690 0.256 -2.264 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.754 1.427 0.262 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.994 2.088 1.467 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.946 3.311 2.082 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -4.124 1.747 2.186 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.014 0.808 1.796 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.797 0.152 0.634 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.679 0.460 -0.148 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.722 -0.787 0.241 0.00 0.00 -0.315 N ATOM 39 C LIG 1 -6.782 -1.165 1.177 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -7.422 -2.366 0.540 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -6.592 -2.777 -0.627 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -8.012 -2.315 -0.848 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -5.428 -1.835 -0.736 0.00 0.00 +0.110 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7