REMARK Name = BDB042414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.506 -0.222 0.195 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.795 0.958 -0.141 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -0.401 1.012 0.059 0.00 0.00 +0.154 A ATOM 4 F LIG 1 0.237 2.148 -0.284 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.328 -0.054 0.604 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.391 -1.208 0.946 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.775 -1.290 0.741 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.085 -3.351 -1.797 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.102 -2.157 -0.958 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.289 -2.365 0.263 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.745 -1.058 0.880 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.880 -0.336 -0.072 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.181 -0.563 -1.500 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.663 -0.953 -1.700 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 1.785 0.019 0.813 0.00 0.00 -0.015 A ATOM 16 C LIG 1 2.353 -0.313 2.057 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.735 -0.253 2.261 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.574 0.127 1.213 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.033 0.490 -0.022 0.00 0.00 +0.013 A ATOM 20 C LIG 1 2.650 0.426 -0.219 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 6.033 0.212 1.455 0.00 0.00 +0.247 C ATOM 22 N LIG 1 6.902 -0.414 0.558 0.00 0.00 -0.293 N ATOM 23 C LIG 1 8.333 -0.302 0.850 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.185 -0.604 -0.385 0.00 0.00 +0.179 C ATOM 25 O LIG 1 8.842 -1.877 -0.955 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.464 -1.892 -1.350 0.00 0.00 +0.179 C ATOM 27 C LIG 1 6.541 -1.648 -0.153 0.00 0.00 +0.136 C ATOM 28 O LIG 1 6.415 0.853 2.432 0.00 0.00 -0.270 OA ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.453 2.123 -0.639 0.00 0.00 -0.294 N ATOM 30 H LIG 1 -1.762 2.808 -0.947 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.422 2.855 0.117 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -4.093 3.885 -0.550 0.00 0.00 +0.103 A ATOM 33 C LIG 1 -4.929 4.628 0.274 0.00 0.00 +0.155 A ATOM 34 CL LIG 1 -5.789 5.995 -0.333 0.00 0.00 -0.060 Cl ATOM 35 N LIG 1 -5.188 4.373 1.568 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -4.522 3.332 2.070 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -3.640 2.568 1.416 0.00 0.00 -0.219 NA BRANCH 32 38 ATOM 38 N LIG 1 -3.755 4.253 -1.877 0.00 0.00 -0.353 N ATOM 39 H LIG 1 -4.490 4.795 -2.326 0.00 0.00 +0.143 HD ATOM 40 H LIG 1 -3.484 3.435 -2.422 0.00 0.00 +0.143 HD ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 6