REMARK Name = BDB031901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.897 2.043 1.350 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.929 2.872 0.754 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.630 2.376 0.588 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.241 1.107 0.992 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.142 1.004 0.633 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.572 2.140 0.075 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 2.199 0.279 1.606 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.506 2.932 0.047 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.405 3.855 -0.356 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.504 0.763 1.780 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.807 -0.833 -1.806 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.566 0.340 -1.075 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.446 0.710 -0.068 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.500 1.872 0.882 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.314 2.522 1.565 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.776 1.647 1.662 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.333 0.468 1.199 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.199 0.098 1.558 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.210 2.381 2.533 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.067 3.249 0.468 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.567 -0.096 0.177 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.837 -1.253 -0.521 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.937 -1.623 -1.526 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.033 -2.290 -3.524 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.869 -1.097 -2.768 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.858 -0.113 0.891 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.393 -0.909 1.311 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.132 -0.513 0.421 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -2.709 -1.663 1.007 0.00 0.00 +0.161 A ATOM 30 C LIG 1 -3.986 -2.057 0.605 0.00 0.00 +0.063 A ATOM 31 C LIG 1 -4.666 -1.304 -0.353 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -4.019 -0.211 -0.901 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -2.786 0.198 -0.527 0.00 0.00 -0.236 NA BRANCH 31 34 ATOM 34 C LIG 1 -6.016 -1.722 -0.790 0.00 0.00 +0.248 C ATOM 35 N LIG 1 -6.895 -0.745 -1.206 0.00 0.00 -0.292 N ATOM 36 C LIG 1 -8.319 -0.948 -1.468 0.00 0.00 +0.141 C ATOM 37 C LIG 1 -8.596 0.226 -0.513 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.105 0.589 -0.641 0.00 0.00 +0.141 C ATOM 39 O LIG 1 -6.306 -2.916 -0.764 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 O LIG 1 -9.531 1.236 -0.959 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -10.903 0.872 -0.902 0.00 0.00 +0.194 C ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -1.935 -2.322 1.935 0.00 0.00 -0.492 OA ATOM 43 C LIG 1 -2.513 -3.458 2.568 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7