REMARK Name = BDB014624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.611 2.929 -1.754 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.103 2.996 -1.505 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.455 1.801 -1.108 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.185 1.125 -0.696 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.545 4.023 -1.689 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.828 1.728 -0.634 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -2.303 0.271 -0.560 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -1.380 -0.467 0.262 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -1.673 -1.395 0.265 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.724 0.154 0.037 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -4.784 0.839 -0.717 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.053 0.871 0.038 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.058 -0.183 -0.363 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.242 -0.425 -1.735 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -8.223 -1.317 -2.169 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.013 -1.983 -1.231 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.830 -1.750 0.134 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.340 0.324 -2.679 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -7.860 -0.846 0.569 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.917 0.318 -2.096 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 2.306 1.989 -0.943 0.00 0.00 -0.483 OA BRANCH 21 24 ATOM 22 C LIG 1 3.781 1.655 2.358 0.00 0.00 +0.040 A ATOM 23 C LIG 1 3.403 1.423 1.029 0.00 0.00 +0.058 A ATOM 24 C LIG 1 2.607 2.348 0.344 0.00 0.00 +0.122 A ATOM 25 C LIG 1 2.177 3.505 0.997 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.539 3.734 2.326 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.335 2.812 3.006 0.00 0.00 +0.013 A BRANCH 22 30 ATOM 28 N LIG 1 5.455 -0.125 2.414 0.00 0.00 -0.311 N ATOM 29 H LIG 1 5.409 -0.161 1.398 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.626 0.702 3.134 0.00 0.00 +0.244 C ATOM 31 O LIG 1 4.573 0.692 4.360 0.00 0.00 -0.270 OA BRANCH 28 32 ATOM 32 C LIG 1 6.187 -1.212 3.038 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 7.282 -1.770 2.127 0.00 0.00 +0.075 C BRANCH 33 37 ATOM 34 C LIG 1 5.977 -4.727 -1.710 0.00 0.00 +0.150 C ATOM 35 N LIG 1 6.166 -3.615 -0.814 0.00 0.00 -0.340 N ATOM 36 C LIG 1 6.826 -3.635 0.381 0.00 0.00 +0.110 A ATOM 37 C LIG 1 6.740 -2.345 0.860 0.00 0.00 +0.060 A ATOM 38 N LIG 1 6.038 -1.552 -0.027 0.00 0.00 -0.241 NA ATOM 39 C LIG 1 5.710 -2.346 -1.021 0.00 0.00 +0.199 A ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 12