REMARK Name = BDB056687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.572 -0.541 -0.093 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -2.641 -1.358 -0.748 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -1.599 -1.064 -1.618 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.632 -0.170 -1.167 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.411 0.215 -2.105 0.00 0.00 +0.110 C ATOM 6 C LIG 1 1.602 -0.737 -1.987 0.00 0.00 +0.032 C ATOM 7 C LIG 1 1.885 -1.131 -0.523 0.00 0.00 +0.078 C ATOM 8 C LIG 1 1.240 -0.158 0.472 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -0.273 -0.052 0.248 0.00 0.00 +0.110 C ATOM 10 O LIG 1 -1.531 -1.600 -2.726 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -3.122 -2.716 -0.661 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -4.568 -2.523 -0.147 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -4.595 -1.145 0.443 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.150 -3.521 0.204 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -2.084 -3.368 1.599 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -1.149 -4.081 2.353 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.258 -4.941 1.718 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.900 -5.809 2.646 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.293 -5.094 0.334 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.233 -4.386 -0.419 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -5.181 -3.607 0.717 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -5.189 -4.941 0.272 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -5.754 -5.952 1.053 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -6.329 -5.638 2.281 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -7.025 -6.883 3.244 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -6.351 -4.322 2.731 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.784 -3.311 1.950 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -3.313 1.747 -1.097 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.409 0.916 0.019 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.437 1.480 1.295 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -3.292 2.863 1.453 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.125 3.717 0.344 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -3.137 3.128 -0.933 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -2.938 5.231 0.557 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -2.822 6.037 -0.756 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.139 5.807 1.338 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -1.644 5.476 1.362 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.330 1.216 -2.358 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -5.394 0.319 -3.206 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -4.515 1.552 -3.089 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 3.379 -1.298 -0.253 0.00 0.00 +0.220 C ATOM 42 N LIG 1 4.110 -0.130 -0.385 0.00 0.00 -0.285 N ATOM 43 H LIG 1 3.606 0.694 -0.684 0.00 0.00 +0.155 HD ATOM 44 O LIG 1 3.827 -2.400 0.053 0.00 0.00 -0.275 OA BRANCH 42 45 ATOM 45 C LIG 1 5.492 0.050 -0.169 0.00 0.00 +0.033 A ATOM 46 C LIG 1 6.008 1.335 -0.376 0.00 0.00 +0.024 A ATOM 47 C LIG 1 7.367 1.603 -0.177 0.00 0.00 +0.010 A ATOM 48 C LIG 1 8.241 0.586 0.223 0.00 0.00 -0.025 A ATOM 49 C LIG 1 7.721 -0.693 0.442 0.00 0.00 +0.010 A ATOM 50 C LIG 1 6.360 -0.960 0.244 0.00 0.00 +0.024 A BRANCH 48 51 ATOM 51 C LIG 1 9.668 0.828 0.475 0.00 0.00 +0.013 C ATOM 52 C LIG 1 10.422 1.645 -0.278 0.00 0.00 +0.070 C BRANCH 52 53 ATOM 53 C LIG 1 11.870 1.874 -0.063 0.00 0.00 +0.259 C ATOM 54 N LIG 1 12.321 1.743 1.223 0.00 0.00 -0.194 N ATOM 55 H LIG 1 11.702 1.747 2.026 0.00 0.00 +0.183 HD ATOM 56 O LIG 1 12.592 2.240 -0.987 0.00 0.00 -0.269 OA BRANCH 54 57 ATOM 57 O LIG 1 13.644 2.192 1.451 0.00 0.00 -0.295 OA ATOM 58 H LIG 1 13.951 2.406 0.541 0.00 0.00 +0.241 HD ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 48 51 ENDBRANCH 42 45 ENDBRANCH 7 41 TORSDOF 11