REMARK Name = BDB005112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.680 -1.776 -0.791 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.788 -0.923 -1.445 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.531 -1.328 -1.721 0.00 0.00 -0.029 A ATOM 4 C LIG 1 0.953 -2.598 -1.313 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.073 -3.453 -0.654 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.236 -3.043 -0.395 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.695 -0.293 -0.866 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -3.014 -1.433 -0.482 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.538 -2.141 0.014 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.297 0.591 -1.615 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 -7.707 0.084 0.620 0.00 0.00 +0.052 A ATOM 12 C LIG 1 -6.718 -0.480 1.436 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -5.407 -0.610 0.967 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -5.081 -0.182 -0.328 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -6.068 0.399 -1.136 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -7.378 0.526 -0.665 0.00 0.00 +0.019 A BRANCH 11 18 ATOM 17 N LIG 1 -10.137 0.318 1.501 0.00 0.00 -0.191 NA ATOM 18 C LIG 1 -9.050 0.216 1.105 0.00 0.00 +0.099 C ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 C LIG 1 1.480 -0.386 -2.424 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 N LIG 1 1.944 0.652 -1.512 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.070 1.536 -1.995 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 3.102 0.384 -0.755 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.515 1.315 0.221 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.698 1.016 0.923 0.00 0.00 +0.088 A ATOM 25 C LIG 1 5.131 1.942 1.896 0.00 0.00 +0.063 A ATOM 26 C LIG 1 4.403 3.118 2.166 0.00 0.00 +0.015 A ATOM 27 C LIG 1 3.231 3.394 1.481 0.00 0.00 +0.002 A ATOM 28 N LIG 1 5.376 -0.125 0.661 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 4.881 -0.948 -0.270 0.00 0.00 +0.223 A ATOM 30 C LIG 1 2.790 2.497 0.518 0.00 0.00 +0.013 A ATOM 31 N LIG 1 3.781 -0.748 -0.993 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 6.375 1.756 2.709 0.00 0.00 +0.244 C ATOM 33 O LIG 1 6.702 2.559 3.577 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 7.153 0.663 2.468 0.00 0.00 -0.325 N ATOM 35 H LIG 1 6.868 -0.037 1.790 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.972 0.510 3.038 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 7