REMARK Name = BDB045302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.220 0.266 0.398 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -2.523 0.741 0.211 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -2.669 1.708 -0.739 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -3.838 2.189 -1.024 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -4.732 1.474 -0.014 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -4.985 2.518 1.104 0.00 0.00 +0.044 C ATOM 7 S LIG 1 -1.141 2.101 -1.465 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -3.846 0.267 0.570 0.00 0.00 +0.151 C ATOM 9 C LIG 1 -0.346 0.933 -0.399 0.00 0.00 +0.097 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -4.111 -1.114 -0.024 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -4.552 -2.152 0.814 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -4.806 -3.421 0.295 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -5.224 -4.381 1.133 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -4.629 -3.685 -1.059 0.00 0.00 +0.076 A ATOM 15 CL LIG 1 -4.941 -5.251 -1.699 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -4.193 -2.669 -1.906 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -3.937 -1.393 -1.393 0.00 0.00 +0.007 A ENDBRANCH 8 10 BRANCH 9 18 ATOM 18 C LIG 1 1.099 0.694 -0.606 0.00 0.00 +0.256 C ATOM 19 N LIG 1 1.994 1.338 0.220 0.00 0.00 -0.283 N ATOM 20 C LIG 1 3.422 1.029 0.085 0.00 0.00 +0.163 C ATOM 21 C LIG 1 4.123 2.081 0.949 0.00 0.00 +0.034 C ATOM 22 C LIG 1 3.076 2.399 2.015 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.758 2.370 1.234 0.00 0.00 +0.074 C ATOM 24 C LIG 1 1.475 3.744 0.622 0.00 0.00 +0.028 C ATOM 25 O LIG 1 1.463 -0.065 -1.504 0.00 0.00 -0.269 OA BRANCH 20 26 ATOM 26 C LIG 1 3.779 -0.385 0.613 0.00 0.00 +0.236 C ATOM 27 N LIG 1 4.995 -0.943 0.227 0.00 0.00 -0.297 N ATOM 28 C LIG 1 5.873 -0.399 -0.812 0.00 0.00 +0.130 C ATOM 29 C LIG 1 7.348 -0.696 -0.509 0.00 0.00 +0.035 C ATOM 30 C LIG 1 8.355 -0.314 -1.572 0.00 0.00 +0.025 C ATOM 31 C LIG 1 8.280 0.482 -0.306 0.00 0.00 +0.025 C ATOM 32 N LIG 1 7.659 -1.922 0.282 0.00 0.00 -0.308 NA ATOM 33 H LIG 1 7.719 -1.664 1.269 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 6.575 -2.903 0.141 0.00 0.00 +0.100 C ATOM 35 C LIG 1 5.243 -2.328 0.643 0.00 0.00 +0.123 C ATOM 36 O LIG 1 3.046 -0.969 1.418 0.00 0.00 -0.274 OA ENDBRANCH 20 26 ENDBRANCH 9 18 BRANCH 5 37 ATOM 37 C LIG 1 -6.080 1.059 -0.607 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -6.391 1.315 -1.954 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -7.616 0.922 -2.499 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -8.550 0.269 -1.702 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 -10.058 -0.218 -2.372 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -8.272 0.011 -0.364 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -7.047 0.407 0.181 0.00 0.00 +0.007 A ENDBRANCH 5 37 BRANCH 1 45 ATOM 44 C LIG 1 -0.209 -0.462 2.603 0.00 0.00 +0.014 C ATOM 45 C LIG 1 -0.955 -0.889 1.341 0.00 0.00 +0.031 C ATOM 46 C LIG 1 -0.277 -2.082 0.663 0.00 0.00 +0.014 C ENDBRANCH 1 45 TORSDOF 5