REMARK Name = BDB004769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.195 -2.284 0.399 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.200 -1.548 1.286 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.046 -1.100 0.809 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.932 -0.401 1.634 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.573 -0.162 2.965 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.329 -0.572 3.448 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.555 -1.250 2.612 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.190 0.072 1.207 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.762 0.505 1.921 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.656 0.132 -0.095 0.00 0.00 +0.248 C ATOM 11 O LIG 1 3.021 -0.115 -1.113 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.061 0.607 -0.236 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.395 1.387 -1.351 0.00 0.00 +0.013 A ATOM 14 C LIG 1 6.704 1.846 -1.523 0.00 0.00 +0.013 A ATOM 15 C LIG 1 7.701 1.515 -0.592 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.361 0.721 0.516 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.051 0.264 0.691 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 9.112 2.025 -0.781 0.00 0.00 +0.417 C ATOM 19 F LIG 1 9.534 1.946 -2.072 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.239 3.333 -0.424 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.034 1.345 -0.044 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 -1.910 -1.304 -0.423 0.00 0.00 -0.320 N ATOM 23 H LIG 1 -1.274 -0.707 -0.940 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.111 -0.733 -0.038 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -3.640 0.506 -0.698 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -3.080 1.004 -1.816 0.00 0.00 -0.013 C ATOM 27 C LIG 1 -3.606 2.249 -2.469 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -4.445 3.128 -1.533 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -5.196 2.357 -0.473 0.00 0.00 +0.040 C ATOM 30 C LIG 1 -4.810 1.120 -0.089 0.00 0.00 +0.084 A ATOM 31 N LIG 1 -5.481 0.393 0.863 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -4.977 -0.717 1.297 0.00 0.00 +0.223 A ATOM 33 N LIG 1 -3.799 -1.291 0.918 0.00 0.00 -0.220 NA BRANCH 29 34 ATOM 34 C LIG 1 -6.354 3.101 0.106 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -6.446 4.322 0.027 0.00 0.00 -0.271 OA ATOM 36 N LIG 1 -7.332 2.363 0.685 0.00 0.00 -0.326 N ATOM 37 H LIG 1 -8.049 2.853 1.200 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -7.135 1.391 0.915 0.00 0.00 +0.145 HD ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -0.557 -3.363 -0.533 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 -2.357 -4.985 -0.787 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -1.509 -4.012 -1.464 0.00 0.00 -0.317 NA ATOM 42 H LIG 1 -2.110 -3.273 -1.843 0.00 0.00 +0.122 HD ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9