REMARK Name = BDB029177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.081 1.697 -0.723 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.736 0.986 -1.691 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.793 0.329 -1.099 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.648 -0.483 -1.939 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.243 -0.497 -3.280 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.140 0.218 -3.725 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.026 -1.284 -4.207 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.628 -1.088 -1.517 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.780 0.645 0.287 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.362 0.959 -2.991 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.707 1.501 0.485 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.643 0.205 1.369 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.228 1.141 2.236 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.059 0.721 3.287 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.273 -0.649 3.490 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.694 -1.572 2.621 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.896 -2.886 2.797 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.889 -1.156 1.565 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.699 1.703 4.200 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.142 1.345 5.287 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.828 2.997 3.781 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.384 3.599 4.377 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.763 3.259 2.808 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.039 -1.138 4.518 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.270 -0.392 5.115 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.926 2.547 -0.948 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.474 0.922 -2.027 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.253 0.883 -2.690 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.628 1.763 -0.938 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.192 1.938 -0.040 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.788 -0.930 -1.815 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.744 -1.637 -2.966 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.674 -1.495 -3.780 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.603 -0.666 -3.510 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.692 -0.568 -4.644 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.621 0.068 -2.323 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.724 -0.086 -1.476 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 6.775 -0.982 -0.129 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 5.911 0.208 -0.281 0.00 0.00 +0.106 C ATOM 40 C LIG 1 4.368 0.017 -0.137 0.00 0.00 +0.086 C ATOM 41 C LIG 1 3.960 -0.215 1.320 0.00 0.00 +0.029 C ATOM 42 N LIG 1 3.882 -1.106 -0.971 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.907 -2.049 -1.460 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.032 -2.226 -0.419 0.00 0.00 +0.103 C BRANCH 38 45 ATOM 45 C LIG 1 7.454 -1.065 1.171 0.00 0.00 +0.112 C BRANCH 45 46 ATOM 46 C LIG 1 8.615 -0.069 1.317 0.00 0.00 +0.174 C BRANCH 46 48 ATOM 47 C LIG 1 10.334 0.612 2.781 0.00 0.00 +0.194 C ATOM 48 O LIG 1 9.224 -0.258 2.599 0.00 0.00 -0.382 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10