REMARK Name = BDB029027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.020 -4.300 0.446 0.00 0.00 +0.153 C ATOM 2 N LIG 1 0.162 -2.880 0.654 0.00 0.00 -0.302 N ATOM 3 C LIG 1 1.312 -2.287 0.120 0.00 0.00 +0.263 A ATOM 4 O LIG 1 2.160 -2.903 -0.520 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 1.398 -0.867 0.395 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.349 0.145 0.085 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.868 1.319 0.644 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.675 1.048 1.269 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.385 -0.284 1.126 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.726 -0.879 1.626 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.780 -2.152 1.368 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.595 0.086 -0.659 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.765 0.648 -0.128 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.981 0.608 -0.833 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.013 -0.010 -2.090 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.842 -0.570 -2.620 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 4.869 -1.326 -4.174 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.641 -0.523 -1.914 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.161 1.238 -0.170 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.086 1.713 0.959 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.339 1.271 -0.854 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.426 0.831 -1.765 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.156 1.653 -0.401 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.180 -0.079 -2.816 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.979 -0.579 -3.631 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.131 2.013 1.998 0.00 0.00 +0.218 C BRANCH 26 27 ATOM 27 C LIG 1 -1.373 2.408 1.226 0.00 0.00 +0.233 C ATOM 28 N LIG 1 -2.370 1.456 1.229 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -2.082 0.510 1.482 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.482 3.494 0.663 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.552 1.573 0.389 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -4.647 0.650 0.887 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -5.409 -0.136 0.015 0.00 0.00 +0.046 A ATOM 34 N LIG 1 -6.397 -0.963 0.440 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 -6.672 -0.984 1.760 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -5.998 -0.224 2.696 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.148 -0.146 -1.467 0.00 0.00 +0.056 C ATOM 38 C LIG 1 -4.402 1.095 -1.942 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -4.976 0.605 2.250 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -3.168 1.316 -1.079 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6