REMARK Name = BDB038589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.667 -0.095 -0.773 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.275 -0.209 -0.840 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.487 0.928 -0.750 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.034 2.156 -0.599 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.382 2.303 -0.539 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.210 1.187 -0.636 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.083 0.870 -0.804 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.720 -0.258 -0.908 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.433 -1.439 -0.960 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.108 0.219 -0.943 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.092 1.604 -0.847 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.277 2.301 -0.852 0.00 0.00 +0.129 A ATOM 13 C LIG 1 4.480 1.603 -0.956 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.495 0.192 -1.060 0.00 0.00 -0.030 A ATOM 15 F LIG 1 3.280 3.635 -0.756 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.280 -0.512 -1.046 0.00 0.00 +0.018 A ATOM 17 C LIG 1 0.695 2.101 -0.747 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.810 -0.544 -1.156 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.483 -0.551 0.142 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 5.873 -1.005 0.822 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.757 -1.269 0.070 0.00 0.00 +0.089 C BRANCH 21 22 ATOM 22 C LIG 1 8.477 -1.177 1.405 0.00 0.00 +0.054 C ATOM 23 C LIG 1 9.131 0.166 1.750 0.00 0.00 +0.166 C ATOM 24 O LIG 1 10.412 -0.473 1.978 0.00 0.00 -0.379 OA ATOM 25 C LIG 1 9.914 -1.710 1.417 0.00 0.00 +0.166 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.469 -1.621 0.171 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.532 -1.291 -0.839 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -4.444 -2.136 -1.964 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -5.264 -3.261 -2.096 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.200 -3.564 -1.107 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.303 -2.744 0.019 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -3.429 -1.300 2.538 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.717 -0.676 2.397 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.632 -0.822 1.384 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -6.705 -0.116 1.695 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -6.474 0.523 2.890 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -5.277 0.177 3.299 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -7.047 -4.713 -1.244 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -7.723 -5.649 -1.355 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -3.907 3.712 -0.347 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -5.219 4.173 -0.933 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.088 3.994 0.553 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9