REMARK Name = BDB001144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.273 -0.781 -1.960 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.034 0.490 -2.430 0.00 0.00 -0.295 N ATOM 3 C LIG 1 0.091 1.384 -2.154 0.00 0.00 +0.099 C ATOM 4 C LIG 1 0.112 2.288 -3.387 0.00 0.00 +0.013 C ATOM 5 C LIG 1 0.817 3.550 -2.937 0.00 0.00 +0.007 C ATOM 6 C LIG 1 0.518 3.689 -1.445 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.373 2.456 -3.720 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.143 2.373 -0.977 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -1.961 1.091 -3.381 0.00 0.00 +0.108 C ATOM 10 O LIG 1 -2.361 -1.337 -2.156 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 0.371 1.903 0.300 0.00 0.00 -0.307 N ATOM 12 H LIG 1 0.223 0.917 0.537 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.327 2.713 1.423 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -0.003 3.892 1.421 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 0.660 2.043 2.705 0.00 0.00 +0.045 A ATOM 16 C LIG 1 1.892 1.363 2.915 0.00 0.00 -0.003 A ATOM 17 C LIG 1 2.084 0.711 4.158 0.00 0.00 +0.018 A ATOM 18 C LIG 1 3.284 0.018 4.409 0.00 0.00 +0.011 A ATOM 19 C LIG 1 4.302 -0.027 3.459 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.139 0.623 2.243 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.073 0.773 5.132 0.00 0.00 +0.131 A ATOM 22 F LIG 1 1.245 0.164 6.317 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -0.112 1.470 4.921 0.00 0.00 +0.040 A ATOM 24 C LIG 1 2.952 1.310 1.975 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -0.319 2.114 3.708 0.00 0.00 +0.016 A ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.140 -1.546 -1.230 0.00 0.00 +0.164 C BRANCH 26 28 ATOM 27 C LIG 1 -1.015 -1.601 1.070 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -0.806 -2.255 -0.130 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.549 -2.874 -0.434 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -0.468 -0.520 1.288 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -1.898 -2.359 2.104 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -3.142 -3.010 1.497 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -3.141 -0.397 2.946 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -2.241 -1.499 3.262 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -2.663 -2.072 3.991 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 0.643 -2.529 -2.162 0.00 0.00 -0.011 C ATOM 37 C LIG 1 1.359 -1.763 -3.291 0.00 0.00 +0.013 C ATOM 38 C LIG 1 1.726 -3.256 -1.333 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -0.264 -3.596 -2.808 0.00 0.00 +0.013 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7