REMARK Name = BDB030835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.511 4.514 -1.234 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.334 3.407 -0.767 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.730 2.303 -0.102 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.522 1.223 0.322 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -1.875 0.101 0.890 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.484 0.037 1.073 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.264 1.150 0.709 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -4.003 1.272 0.149 0.00 0.00 +0.055 A ATOM 9 N LIG 1 -4.764 0.246 0.727 0.00 0.00 -0.339 N ATOM 10 H LIG 1 -4.309 -0.181 1.527 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.485 -0.727 -0.091 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -6.838 -0.177 -0.550 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -6.721 0.993 -1.521 0.00 0.00 +0.076 C ATOM 14 S LIG 1 -6.266 2.539 -0.695 0.00 0.00 -0.118 S ATOM 15 C LIG 1 -4.539 2.320 -0.513 0.00 0.00 +0.094 A ATOM 16 C LIG 1 -0.343 2.260 0.117 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.692 3.436 -1.063 0.00 0.00 +0.267 A ATOM 18 O LIG 1 -4.192 4.333 -1.745 0.00 0.00 -0.266 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.692 -1.964 0.751 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.598 -2.996 0.883 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.841 -3.320 0.104 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.078 -1.099 1.687 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.589 -1.851 1.830 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.389 -1.634 1.573 0.00 0.00 +0.147 A ATOM 25 C LIG 1 1.766 -2.669 2.417 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 0.708 -3.384 3.568 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.053 -3.122 2.276 0.00 0.00 +0.137 A ATOM 28 N LIG 1 3.925 -2.620 1.381 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.501 -1.624 0.588 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.259 -1.120 0.676 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.369 -1.124 -0.378 0.00 0.00 -0.289 N ATOM 32 C LIG 1 5.808 -1.258 -0.085 0.00 0.00 +0.105 C ATOM 33 C LIG 1 6.570 -1.187 -1.423 0.00 0.00 +0.056 C ATOM 34 C LIG 1 6.182 -0.020 -2.337 0.00 0.00 +0.118 C ATOM 35 C LIG 1 4.695 0.327 -2.296 0.00 0.00 +0.056 C ATOM 36 C LIG 1 6.237 -0.164 0.920 0.00 0.00 +0.182 C ATOM 37 O LIG 1 5.932 1.160 0.470 0.00 0.00 -0.376 OA ATOM 38 C LIG 1 4.553 1.300 0.097 0.00 0.00 +0.182 C ATOM 39 C LIG 1 4.058 0.221 -0.900 0.00 0.00 +0.105 C BRANCH 34 40 ATOM 40 O LIG 1 6.946 1.151 -2.069 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 7.882 0.902 -1.998 0.00 0.00 +0.210 HD ENDBRANCH 34 40 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5