REMARK Name = BDB041354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.726 0.707 0.303 0.00 0.00 -0.324 N ATOM 2 C LIG 1 2.353 2.007 0.884 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.043 1.887 1.697 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.123 1.438 0.905 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.288 0.499 -0.164 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.626 -0.244 0.066 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.698 -0.356 -0.407 0.00 0.00 +0.129 A ATOM 8 N LIG 1 5.794 -1.357 -0.286 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 4.515 -0.974 -0.053 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.646 -1.989 0.097 0.00 0.00 -0.182 F ATOM 11 C LIG 1 4.050 0.355 0.072 0.00 0.00 +0.085 A ATOM 12 C LIG 1 5.045 1.333 -0.070 0.00 0.00 +0.030 A ATOM 13 C LIG 1 6.376 0.988 -0.310 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.571 -2.721 -1.068 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.310 -2.133 -0.709 0.00 0.00 -0.313 N ATOM 16 H LIG 1 7.473 -2.708 -0.651 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 8.115 -0.768 -0.669 0.00 0.00 +0.262 C ATOM 18 O LIG 1 9.001 0.061 -0.838 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.149 0.868 1.794 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.505 0.742 1.139 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.247 -0.433 1.264 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -2.732 -1.466 1.950 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.521 -0.575 0.692 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.245 -1.882 0.872 0.00 0.00 +0.118 C ATOM 25 C LIG 1 -6.608 -1.985 0.232 0.00 0.00 +0.170 C ATOM 26 C LIG 1 -7.155 -0.833 -0.509 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.422 0.346 -0.626 0.00 0.00 +0.082 A ATOM 28 N LIG 1 -6.905 1.425 -1.304 0.00 0.00 -0.251 NA ATOM 29 C LIG 1 -8.133 1.315 -1.869 0.00 0.00 +0.149 A ATOM 30 C LIG 1 -8.909 0.175 -1.790 0.00 0.00 +0.142 A ATOM 31 F LIG 1 -10.114 0.129 -2.369 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -8.420 -0.920 -1.101 0.00 0.00 +0.053 A ATOM 33 O LIG 1 -7.276 -3.015 0.317 0.00 0.00 -0.292 OA ATOM 34 C LIG 1 -5.089 0.490 -0.024 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.344 1.679 -0.138 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.075 1.807 0.437 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4