REMARK Name = BDB005145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.342 0.125 -0.534 0.00 0.00 +0.103 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.264 0.382 0.752 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.145 0.303 -0.090 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.163 0.237 0.427 0.00 0.00 -0.025 A ATOM 5 C LIG 1 -0.328 0.248 1.820 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.779 0.331 2.663 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.068 0.399 2.132 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.768 0.456 0.753 0.00 0.00 +0.248 C ATOM 9 N LIG 1 3.531 0.452 0.134 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.524 0.428 -0.876 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.995 0.328 1.950 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 12 C LIG 1 8.167 0.793 -1.856 0.00 0.00 +0.120 A ATOM 13 C LIG 1 6.991 1.490 -2.150 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.875 1.398 -1.312 0.00 0.00 +0.016 A ATOM 15 C LIG 1 5.929 0.590 -0.172 0.00 0.00 +0.037 A ATOM 16 C LIG 1 7.111 -0.095 0.134 0.00 0.00 +0.016 A ATOM 17 C LIG 1 8.224 0.002 -0.708 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 10.405 0.309 -2.493 0.00 0.00 +0.277 C ATOM 19 O LIG 1 9.177 0.974 -2.760 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -2.596 0.645 0.036 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -3.405 0.296 -0.472 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.731 2.053 0.102 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.870 2.602 0.729 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -3.966 4.007 0.748 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -5.105 4.574 1.359 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.103 3.767 1.940 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -5.989 2.387 1.932 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.991 4.764 0.197 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -1.944 4.137 -0.353 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -4.879 1.809 1.333 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -1.774 2.820 -0.436 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -5.343 6.050 1.442 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -6.355 6.509 1.962 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -4.404 6.891 0.925 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.555 6.528 0.501 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -4.549 7.888 0.988 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.559 -1.334 -1.005 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -1.881 -2.329 0.121 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -2.117 -3.692 -0.389 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -3.333 -3.786 -1.215 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -3.986 -5.175 -1.226 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -2.944 -6.277 -1.115 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.090 -6.098 0.141 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -2.127 -4.671 0.702 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10