REMARK Name = BDB005738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.318 1.594 -0.424 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.059 1.087 -0.688 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.856 1.813 0.058 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.051 2.646 0.836 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.614 3.501 1.780 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.990 3.453 1.873 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.796 2.662 1.118 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.251 1.837 0.185 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.272 2.491 0.529 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.691 4.310 2.844 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.027 4.267 2.909 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.642 3.699 2.349 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.397 5.133 3.860 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.542 5.375 4.208 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.265 5.711 4.383 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.155 5.136 3.680 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.198 1.076 -0.611 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.423 1.355 -1.966 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.351 0.606 -2.683 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -4.621 0.918 -4.348 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.044 -0.398 -2.025 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.873 -0.689 -0.714 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.969 0.063 -0.040 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.688 1.091 -0.292 0.00 0.00 +0.128 C ATOM 25 N LIG 1 2.419 1.138 -1.071 0.00 0.00 -0.292 N ATOM 26 C LIG 1 2.692 1.726 -2.389 0.00 0.00 +0.109 C ATOM 27 C LIG 1 4.171 1.460 -2.621 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.752 1.684 -1.238 0.00 0.00 +0.030 C BRANCH 24 33 ATOM 29 C LIG 1 4.553 -3.097 2.337 0.00 0.00 +0.174 C ATOM 30 N LIG 1 4.429 -2.080 1.328 0.00 0.00 -0.254 N ATOM 31 N LIG 1 4.727 -2.360 0.050 0.00 0.00 -0.066 NA ATOM 32 N LIG 1 4.499 -1.262 -0.659 0.00 0.00 -0.133 NA ATOM 33 C LIG 1 4.064 -0.278 0.197 0.00 0.00 +0.103 A ATOM 34 C LIG 1 4.020 -0.792 1.477 0.00 0.00 +0.135 A ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.210 -0.071 -1.525 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.548 -1.355 -0.743 0.00 0.00 +0.009 C ATOM 37 C LIG 1 0.651 -1.900 0.038 0.00 0.00 +0.005 C ATOM 38 C LIG 1 0.280 -3.126 0.879 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -0.717 -4.083 0.201 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.110 -3.985 0.830 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.768 -3.858 -1.312 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.108 -2.420 -1.706 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6