REMARK Name = BDB045305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.986 -1.095 0.595 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.995 -0.257 1.078 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.585 1.001 1.422 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.418 1.867 1.907 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -3.686 1.036 2.063 0.00 0.00 +0.113 C ATOM 6 C LIG 1 -3.741 0.676 3.570 0.00 0.00 +0.044 C ATOM 7 S LIG 1 0.105 1.228 1.083 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -3.438 -0.303 1.202 0.00 0.00 +0.151 C ATOM 9 C LIG 1 0.201 -0.438 0.542 0.00 0.00 +0.097 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -4.107 -0.329 -0.167 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -3.748 0.565 -1.192 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -4.396 0.527 -2.425 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -4.016 1.395 -3.375 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -5.413 -0.392 -2.664 0.00 0.00 +0.076 A ATOM 15 CL LIG 1 -6.213 -0.443 -4.187 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -5.788 -1.282 -1.660 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -5.140 -1.251 -0.420 0.00 0.00 +0.007 A ENDBRANCH 8 10 BRANCH 9 18 ATOM 18 C LIG 1 1.495 -1.007 0.100 0.00 0.00 +0.256 C ATOM 19 N LIG 1 2.030 -0.537 -1.085 0.00 0.00 -0.283 N ATOM 20 C LIG 1 3.064 -1.337 -1.748 0.00 0.00 +0.165 C ATOM 21 C LIG 1 3.266 -0.655 -3.104 0.00 0.00 +0.070 C ATOM 22 C LIG 1 1.877 -0.131 -3.415 0.00 0.00 +0.186 C ATOM 23 F LIG 1 1.117 -1.165 -3.871 0.00 0.00 -0.244 F ATOM 24 C LIG 1 1.337 0.309 -2.060 0.00 0.00 +0.146 C ATOM 25 O LIG 1 2.027 -1.893 0.765 0.00 0.00 -0.269 OA BRANCH 20 26 ATOM 26 C LIG 1 4.420 -1.582 -1.052 0.00 0.00 +0.237 C ATOM 27 N LIG 1 5.114 -0.572 -0.402 0.00 0.00 -0.294 N ATOM 28 C LIG 1 6.385 -0.941 0.268 0.00 0.00 +0.087 C ATOM 29 C LIG 1 7.540 -1.049 -0.731 0.00 0.00 +0.029 C ATOM 30 C LIG 1 6.767 0.032 1.413 0.00 0.00 +0.103 C ATOM 31 N LIG 1 5.573 0.621 2.038 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 4.954 -0.148 2.308 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 4.864 1.441 1.015 0.00 0.00 +0.035 C ATOM 34 C LIG 1 3.731 2.317 1.498 0.00 0.00 +0.025 C ATOM 35 C LIG 1 5.040 2.942 1.132 0.00 0.00 +0.025 C ATOM 36 C LIG 1 4.780 0.854 -0.398 0.00 0.00 +0.130 C ATOM 37 O LIG 1 4.939 -2.699 -1.198 0.00 0.00 -0.274 OA ENDBRANCH 20 26 ENDBRANCH 9 18 BRANCH 5 38 ATOM 38 C LIG 1 -4.941 1.818 1.696 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.214 1.262 1.845 0.00 0.00 +0.118 A ATOM 40 N LIG 1 -7.369 1.880 1.517 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -7.258 3.127 1.020 0.00 0.00 +0.129 A ATOM 42 CL LIG 1 -8.748 3.873 0.616 0.00 0.00 -0.062 Cl ATOM 43 C LIG 1 -6.059 3.788 0.837 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -4.886 3.120 1.182 0.00 0.00 +0.010 A ENDBRANCH 5 38 BRANCH 1 46 ATOM 45 C LIG 1 -2.071 -3.348 1.158 0.00 0.00 +0.014 C ATOM 46 C LIG 1 -1.167 -2.552 0.216 0.00 0.00 +0.031 C ATOM 47 C LIG 1 -1.597 -2.721 -1.241 0.00 0.00 +0.014 C ENDBRANCH 1 46 TORSDOF 5