REMARK Name = BDB045062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.396 2.618 1.914 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.437 1.780 1.393 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.551 0.828 0.444 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.464 0.617 0.039 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.511 -0.060 0.150 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.843 -1.187 -0.802 0.00 0.00 +0.159 C ATOM 7 N LIG 1 -0.990 -2.345 -0.600 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -1.480 -3.566 -1.065 0.00 0.00 +0.230 C ATOM 9 O LIG 1 -2.625 -3.681 -1.510 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 0.436 -2.106 -0.415 0.00 0.00 +0.187 C ATOM 11 C LIG 1 0.773 -0.900 0.444 0.00 0.00 +0.179 C ATOM 12 O LIG 1 1.918 -0.739 0.870 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -0.290 0.100 0.717 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.060 1.271 1.638 0.00 0.00 +0.123 C ATOM 15 C LIG 1 -1.195 2.022 2.023 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -1.420 3.012 2.957 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -2.745 3.369 2.876 0.00 0.00 -0.354 N ATOM 18 H LIG 1 -3.201 4.077 3.440 0.00 0.00 +0.166 HD ENDROOT BRANCH 14 19 ATOM 19 C LIG 1 1.060 2.216 1.025 0.00 0.00 +0.118 A ATOM 20 O LIG 1 2.358 2.057 1.411 0.00 0.00 -0.452 OA ATOM 21 C LIG 1 3.114 2.953 0.712 0.00 0.00 +0.169 A ATOM 22 C LIG 1 2.291 3.717 -0.091 0.00 0.00 +0.057 A ATOM 23 C LIG 1 0.973 3.237 0.099 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 S LIG 1 4.843 3.030 0.885 0.00 0.00 -0.014 S BRANCH 24 25 ATOM 25 C LIG 1 5.246 1.533 0.111 0.00 0.00 +0.175 A ATOM 26 N LIG 1 4.552 0.375 0.327 0.00 0.00 -0.332 N ATOM 27 H LIG 1 3.716 0.274 0.895 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 5.163 -0.621 -0.395 0.00 0.00 +0.070 A ATOM 29 C LIG 1 6.229 0.015 -1.029 0.00 0.00 +0.125 A ATOM 30 C LIG 1 7.063 -0.752 -1.860 0.00 0.00 +0.151 A ATOM 31 C LIG 1 6.808 -2.117 -2.026 0.00 0.00 +0.040 A ATOM 32 C LIG 1 5.732 -2.722 -1.371 0.00 0.00 +0.005 A ATOM 33 F LIG 1 8.103 -0.200 -2.501 0.00 0.00 -0.203 F ATOM 34 C LIG 1 4.882 -1.983 -0.539 0.00 0.00 +0.028 A ATOM 35 N LIG 1 6.265 1.352 -0.697 0.00 0.00 -0.219 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 14 19 BRANCH 1 36 ATOM 36 C LIG 1 -4.797 2.789 1.633 0.00 0.00 +0.357 C ATOM 37 O LIG 1 -5.520 3.603 2.193 0.00 0.00 -0.243 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.200 1.922 0.661 0.00 0.00 -0.460 OA BRANCH 38 40 ATOM 39 C LIG 1 -6.880 1.019 -0.773 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.586 2.033 0.315 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 8 41 ATOM 41 C LIG 1 -0.537 -4.782 -0.991 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 N LIG 1 -1.205 -5.993 -1.493 0.00 0.00 -0.322 NA ATOM 43 H LIG 1 -2.068 -6.115 -0.956 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 -1.549 -5.791 -2.435 0.00 0.00 +0.119 HD ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 8