REMARK Name = BDB058371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.689 0.943 0.505 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.300 0.617 0.033 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.167 0.733 1.036 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.558 0.685 -0.510 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.775 0.504 -1.708 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.884 0.269 -0.745 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 2.648 -1.365 -0.229 0.00 0.00 -0.301 N ATOM 8 H LIG 1 2.663 -1.475 -1.242 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 1.915 -0.300 0.251 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.072 0.179 1.371 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.833 -1.853 0.485 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 5.037 -1.127 -0.133 0.00 0.00 +0.327 C ATOM 13 O LIG 1 5.141 -0.859 -1.328 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 7.090 -0.104 0.340 0.00 0.00 +0.280 C ATOM 15 O LIG 1 5.963 -0.837 0.821 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.943 -3.372 0.313 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 4.804 -4.052 1.381 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 6.289 -3.877 1.220 0.00 0.00 +0.305 C ATOM 19 O LIG 1 7.102 -3.826 2.127 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 6.697 -3.853 -0.061 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 7.674 -3.796 -0.000 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 1.436 1.485 -1.487 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 2.829 1.272 -2.000 0.00 0.00 +0.307 C ATOM 24 O LIG 1 3.753 2.060 -1.895 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.001 0.081 -2.607 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.985 0.014 -2.708 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -3.762 1.628 -0.216 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -4.063 1.175 -1.070 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.839 3.001 -0.210 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -3.176 3.697 0.553 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.748 3.575 -1.176 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -4.863 4.941 -1.324 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -4.329 5.606 -0.780 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -5.782 5.259 -2.294 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -6.286 4.057 -2.787 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.261 4.093 -3.803 0.00 0.00 +0.011 A ATOM 37 C LIG 1 -7.696 5.332 -4.290 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -7.172 6.516 -3.776 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -7.727 8.025 -4.395 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -6.204 6.508 -2.767 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -5.634 3.009 -2.078 0.00 0.00 +0.040 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 -3.196 -0.386 1.089 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.166 -1.124 1.911 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.603 -2.319 1.434 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -0.606 -2.994 2.158 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -0.160 -2.457 3.385 0.00 0.00 -0.018 A ATOM 47 C LIG 1 0.843 -3.127 4.105 0.00 0.00 +0.008 A ATOM 48 C LIG 1 1.391 -4.318 3.626 0.00 0.00 +0.001 A ATOM 49 C LIG 1 0.945 -4.853 2.421 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -0.733 -1.268 3.862 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -0.043 -4.193 1.689 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -1.730 -0.612 3.137 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17