REMARK Name = BDB027429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.902 -0.755 1.135 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.130 -1.510 0.558 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.258 -2.664 -0.133 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.527 -3.110 -0.289 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.514 -2.372 0.259 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.231 -1.213 0.984 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.885 -2.885 0.057 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.996 -2.027 -0.051 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.278 -2.542 -0.240 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.314 -1.697 -0.334 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.485 -3.911 -0.332 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.720 -4.399 -0.511 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.411 -4.785 -0.240 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.123 -4.272 -0.050 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.483 -1.205 0.619 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.968 -0.091 -0.224 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.493 -0.303 -0.504 0.00 0.00 +0.077 C ATOM 18 C LIG 1 4.253 -0.313 0.854 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.354 -0.523 2.082 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.205 -1.505 1.857 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.056 0.793 -1.409 0.00 0.00 +0.085 A ATOM 22 N LIG 1 3.342 1.935 -1.554 0.00 0.00 -0.151 NA ATOM 23 N LIG 1 3.811 2.955 -2.341 0.00 0.00 -0.137 NA ATOM 24 C LIG 1 4.997 2.814 -2.963 0.00 0.00 +0.151 A ATOM 25 CL LIG 1 5.493 4.143 -3.919 0.00 0.00 -0.060 Cl ATOM 26 C LIG 1 5.770 1.680 -2.842 0.00 0.00 +0.044 A ATOM 27 C LIG 1 5.289 0.647 -2.044 0.00 0.00 +0.030 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.663 -1.655 -1.129 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.163 -1.645 -2.021 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.103 -2.296 -0.558 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.648 0.481 1.968 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -2.085 4.395 -0.508 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.144 3.408 0.490 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -3.022 3.183 1.533 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -2.550 2.118 2.146 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.426 1.629 1.531 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.133 2.461 0.486 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -0.094 2.390 -0.358 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -0.126 3.396 -1.255 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -1.046 4.379 -1.373 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -3.027 5.408 -0.633 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.657 6.208 -1.129 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -3.551 5.579 0.218 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7