REMARK Name = BDB016613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.281 -0.359 2.241 0.00 0.00 +0.135 A ATOM 2 C LIG 1 5.609 0.708 1.322 0.00 0.00 +0.102 A ATOM 3 C LIG 1 4.789 1.097 0.228 0.00 0.00 +0.049 A ATOM 4 C LIG 1 3.614 0.344 0.113 0.00 0.00 +0.097 A ATOM 5 C LIG 1 3.321 -0.712 1.049 0.00 0.00 +0.067 A ATOM 6 C LIG 1 2.128 -1.263 0.669 0.00 0.00 +0.222 A ATOM 7 O LIG 1 1.385 -2.260 1.148 0.00 0.00 -0.474 OA ATOM 8 C LIG 1 0.566 -2.886 0.154 0.00 0.00 +0.251 C ATOM 9 C LIG 1 -0.329 -1.892 -0.610 0.00 0.00 +0.121 C ATOM 10 N LIG 1 -1.495 -1.381 0.137 0.00 0.00 -0.276 NA ATOM 11 C LIG 1 -1.865 -0.089 -0.480 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.840 0.739 0.321 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.947 1.046 -0.474 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.004 1.803 -0.017 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.931 2.263 1.298 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.827 1.964 2.116 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -6.220 3.213 1.933 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -3.811 0.479 -1.733 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.482 0.541 -2.484 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.768 1.193 1.628 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.479 0.568 -0.663 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -2.623 -0.239 -1.843 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.255 -0.850 -2.835 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 0.440 -0.619 -1.049 0.00 0.00 +0.141 C ATOM 25 N LIG 1 1.733 -0.506 -0.400 0.00 0.00 -0.227 N ATOM 26 N LIG 1 2.623 0.428 -0.791 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 4.096 -1.122 2.130 0.00 0.00 +0.061 A ENDROOT BRANCH 21 28 ATOM 28 C LIG 1 -0.423 1.802 -1.552 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.500 3.074 -0.959 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.614 3.166 0.376 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.467 4.239 -1.726 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.574 5.786 -0.978 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.355 4.157 -3.111 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.279 2.906 -3.721 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.314 1.739 -2.950 0.00 0.00 +0.007 A ENDBRANCH 21 28 BRANCH 1 37 ATOM 36 C LIG 1 6.050 -1.736 4.045 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.181 -0.554 3.267 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.894 1.434 1.481 0.00 0.00 +0.340 C ATOM 39 O LIG 1 7.981 0.972 1.763 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 6.734 2.754 1.260 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.628 3.122 1.416 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 2 38 BRANCH 10 42 ATOM 42 C LIG 1 -2.541 -2.327 0.500 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.276 -2.996 -0.621 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.710 -2.643 -0.939 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.395 -3.955 -0.285 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 10 42 TORSDOF 6