REMARK Name = BDB005702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 1.681 0.508 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.738 0.550 -0.188 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.566 -0.504 0.182 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.311 0.023 1.233 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.213 -0.768 1.940 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.305 -2.078 1.517 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.606 -2.614 0.483 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.735 -1.837 -0.216 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.025 1.341 1.424 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.223 -3.007 2.196 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.311 -4.271 1.762 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.809 -4.682 0.993 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.206 -4.888 2.544 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.557 -6.053 2.454 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.668 -3.983 3.470 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.990 -2.748 3.203 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.080 -2.482 -1.339 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.128 -3.492 -1.150 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.496 -4.070 -2.251 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.687 -5.286 -2.038 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.143 -3.631 -3.517 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.783 -2.669 -3.748 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.381 -2.132 -2.657 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -2.450 4.348 1.365 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -0.960 3.999 1.306 0.00 0.00 +0.076 C ATOM 26 N LIG 1 -0.655 2.934 0.333 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -0.258 3.514 -0.949 0.00 0.00 +0.139 C ATOM 28 C LIG 1 -0.304 5.039 -0.743 0.00 0.00 +0.134 C ATOM 29 C LIG 1 -0.147 5.180 0.764 0.00 0.00 +0.055 C BRANCH 28 30 ATOM 30 O LIG 1 0.745 5.723 -1.411 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 0.564 5.683 -2.366 0.00 0.00 +0.210 HD ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 2 32 ATOM 32 C LIG 1 0.463 0.441 -0.999 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.785 0.602 -0.216 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.987 0.598 -1.184 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.589 -0.794 -1.351 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.108 -1.367 -0.019 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.618 -1.172 0.122 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.382 -0.773 1.200 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.922 -0.476 0.880 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6