REMARK Name = BDB033378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.874 -0.486 2.600 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.905 0.395 2.288 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.048 0.283 3.057 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.223 -0.635 4.026 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.183 -1.456 4.220 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.010 -1.421 3.570 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 3.023 -1.254 0.263 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.206 -2.428 0.619 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.271 -2.171 1.799 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.277 -1.059 1.442 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.388 -0.418 2.681 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.627 -0.390 1.923 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.166 -1.524 1.138 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.843 -0.066 0.412 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.359 0.025 0.572 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.370 -1.331 0.860 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.957 0.504 -0.720 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.585 0.532 0.770 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.610 -0.461 1.086 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.375 -0.258 0.376 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.626 -0.345 -1.134 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.692 0.658 -1.567 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.902 1.603 -1.012 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.520 2.551 -0.987 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.992 1.434 -2.277 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.569 0.343 -3.124 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.159 2.773 -2.797 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.429 -0.339 -0.712 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.504 0.989 -1.433 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.869 1.413 1.370 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.451 1.122 0.093 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.029 0.148 -0.735 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.537 -0.065 -2.027 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.507 0.737 -2.501 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -2.044 0.548 -3.742 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.959 1.744 -1.712 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -2.435 1.940 -0.415 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.142 -0.713 -0.298 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.420 -0.157 -0.125 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -4.877 -1.901 -0.131 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.482 -1.091 0.314 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -8.003 -1.966 -0.830 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.644 -0.429 1.058 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -6.777 1.188 -0.636 0.00 0.00 +0.142 C BRANCH 44 45 ATOM 45 C LIG 1 -7.179 1.193 -2.124 0.00 0.00 +0.157 C BRANCH 45 46 ATOM 46 O LIG 1 -8.602 1.021 -2.229 0.00 0.00 -0.388 OA ATOM 47 H LIG 1 -8.793 0.743 -3.143 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -6.833 2.530 -2.791 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 -7.523 3.597 -2.145 0.00 0.00 -0.392 OA ATOM 50 H LIG 1 -8.447 3.294 -2.035 0.00 0.00 +0.210 HD ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 15