REMARK Name = BDB005315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.584 -1.286 -0.695 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.893 -0.070 -0.651 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.424 -0.391 -0.580 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.756 0.251 -0.594 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.605 -0.974 -0.766 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.863 -2.181 -0.669 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.261 -3.334 -0.674 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.488 -1.749 -0.611 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.740 -2.315 -0.664 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.027 -0.924 -0.715 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.786 -0.009 -1.475 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.207 0.869 -2.550 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.180 0.056 -1.283 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.825 -0.803 -0.395 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.082 -1.742 0.305 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.873 -2.813 1.396 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.699 -1.810 0.146 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.092 0.994 0.693 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.949 0.393 1.958 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.282 1.087 3.124 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.765 2.389 3.040 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.172 3.246 4.475 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.921 3.002 1.800 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.589 2.308 0.634 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.692 -1.721 -1.182 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.247 -1.572 0.074 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.911 -1.447 0.216 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.022 -1.434 -0.843 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.599 -1.613 -2.081 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.926 -1.740 -2.281 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.817 -1.922 -0.236 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.043 -1.844 -1.424 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.391 -1.271 1.486 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.347 -1.457 2.524 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.448 1.253 -1.010 0.00 0.00 +0.089 C ATOM 36 C LIG 1 2.729 1.674 -0.238 0.00 0.00 +0.025 C ATOM 37 C LIG 1 2.175 3.113 -0.277 0.00 0.00 +0.004 C ATOM 38 C LIG 1 0.776 2.466 -0.315 0.00 0.00 +0.025 C ENDBRANCH 2 35 TORSDOF 6