REMARK Name = BDB013460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.945 -2.762 -0.706 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.721 -2.058 -0.180 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.553 -0.665 -0.305 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.603 -0.064 0.230 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.599 -0.815 0.882 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.415 -2.197 0.988 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.268 -2.806 0.472 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.584 0.210 -0.998 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.876 0.296 -0.260 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 4.162 0.815 -1.236 0.00 0.00 +0.065 S ATOM 11 O LIG 1 4.172 2.263 -1.222 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 4.066 0.092 -2.489 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.647 0.250 -0.450 0.00 0.00 +0.147 A ATOM 14 C LIG 1 5.761 -0.024 0.913 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.952 -0.586 1.394 0.00 0.00 +0.047 A ATOM 16 C LIG 1 8.029 -0.838 0.543 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.922 -0.545 -0.811 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.824 0.158 1.888 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.030 1.338 1.752 0.00 0.00 +0.186 C ATOM 20 C LIG 1 3.754 1.851 3.167 0.00 0.00 +0.053 C ATOM 21 C LIG 1 6.734 -0.011 -1.308 0.00 0.00 +0.032 A ATOM 22 C LIG 1 2.711 0.981 1.061 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.834 -0.081 1.413 0.00 0.00 +0.062 C BRANCH 23 24 ATOM 24 C LIG 1 -3.734 0.400 0.275 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -4.123 1.747 0.226 0.00 0.00 +0.156 A ATOM 26 F LIG 1 -3.705 2.597 1.176 0.00 0.00 -0.203 F ATOM 27 C LIG 1 -4.945 2.202 -0.813 0.00 0.00 +0.148 A ATOM 28 N LIG 1 -5.446 3.450 -1.072 0.00 0.00 -0.127 NA ATOM 29 N LIG 1 -6.169 3.382 -2.179 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.125 2.111 -2.616 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -6.819 1.759 -3.826 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.373 1.308 -1.793 0.00 0.00 +0.094 A ATOM 33 C LIG 1 -5.024 -0.057 -1.791 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.460 -1.046 -2.831 0.00 0.00 +0.046 C ATOM 35 C LIG 1 -4.196 -0.476 -0.724 0.00 0.00 +0.012 A ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -3.693 -0.827 2.446 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.939 -1.129 3.708 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.776 -2.236 4.194 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.470 -0.033 4.330 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.028 -0.382 5.132 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 5 23 TORSDOF 7