REMARK Name = BDB027248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 -1.071 -0.987 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.886 -0.494 -0.851 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.941 -1.316 -0.393 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.712 -2.642 -0.019 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.485 -3.193 -0.116 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.511 -2.409 -0.589 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.774 -3.531 0.498 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.719 -4.919 0.263 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.712 -5.769 0.744 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -3.630 -7.083 0.496 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.778 -5.262 1.472 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.733 -6.080 1.934 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.861 -3.900 1.731 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.865 -3.042 1.250 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.537 1.061 -1.089 0.00 0.00 +0.041 C ATOM 16 C LIG 1 2.333 0.272 -0.457 0.00 0.00 +0.127 C ATOM 17 N LIG 1 1.526 -0.431 -1.476 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.489 0.166 -2.806 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.896 0.134 -3.405 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.007 0.319 -2.361 0.00 0.00 +0.025 C BRANCH 15 21 ATOM 21 N LIG 1 3.127 2.426 -1.509 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 2.817 2.931 -0.667 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.938 2.945 -1.845 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.718 1.129 -0.088 0.00 0.00 +0.119 C BRANCH 24 28 ATOM 25 C LIG 1 6.530 0.959 2.236 0.00 0.00 +0.128 C ATOM 26 N LIG 1 5.315 1.738 2.229 0.00 0.00 -0.318 N ATOM 27 H LIG 1 5.025 2.192 3.089 0.00 0.00 +0.148 HD ATOM 28 C LIG 1 4.396 1.826 1.223 0.00 0.00 +0.215 C ATOM 29 O LIG 1 3.375 2.487 1.398 0.00 0.00 -0.276 OA ENDBRANCH 24 28 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -1.118 0.962 -1.198 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 N LIG 1 -2.381 1.521 -0.721 0.00 0.00 -0.324 N ATOM 32 C LIG 1 -2.726 1.911 0.556 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -4.046 2.359 0.424 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -4.756 2.828 1.556 0.00 0.00 +0.144 A ATOM 35 N LIG 1 -4.138 2.862 2.758 0.00 0.00 -0.237 NA ATOM 36 C LIG 1 -2.860 2.418 2.852 0.00 0.00 +0.135 A ATOM 37 N LIG 1 -4.468 2.269 -0.888 0.00 0.00 -0.232 NA ATOM 38 C LIG 1 -2.093 1.923 1.801 0.00 0.00 +0.085 A ATOM 39 CL LIG 1 -0.499 1.379 2.088 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 -3.448 1.773 -1.545 0.00 0.00 +0.200 A BRANCH 34 41 ATOM 41 N LIG 1 -6.068 3.276 1.488 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -6.286 3.905 2.249 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -6.342 3.552 0.552 0.00 0.00 +0.144 HD ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8