REMARK Name = BDB020139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 -0.014 -1.133 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.578 -1.162 -0.472 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.716 -1.107 0.340 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.406 0.105 0.479 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.978 1.262 -0.193 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.834 1.190 -1.004 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.184 -2.315 1.043 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.647 -2.792 2.322 0.00 0.00 -0.036 A ATOM 9 C LIG 1 -0.552 -2.007 2.987 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.141 -3.911 2.882 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.228 -4.672 2.218 0.00 0.00 +0.249 A ATOM 12 O LIG 1 -3.685 -5.694 2.715 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 -3.673 -4.155 1.029 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -4.416 -4.671 0.574 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -3.172 -3.015 0.454 0.00 0.00 +0.094 A ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.861 1.013 -2.086 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.712 1.759 -1.422 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 1.087 -0.124 -1.985 0.00 0.00 +0.244 C ATOM 19 O LIG 1 1.368 -1.191 -2.517 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 3.154 0.981 -2.735 0.00 0.00 +0.140 C BRANCH 20 25 ATOM 21 C LIG 1 5.537 -0.722 -0.302 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.235 0.378 0.210 0.00 0.00 +0.091 A ATOM 23 C LIG 1 5.947 1.670 -0.230 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.952 1.860 -1.192 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.250 0.770 -1.723 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.548 -0.523 -1.265 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 5.221 -3.079 -0.254 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.912 -1.930 0.223 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 6.552 2.821 0.198 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.601 2.677 1.148 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 31 ATOM 31 C LIG 1 -2.754 2.556 -0.063 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -4.052 2.457 -0.693 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -5.266 2.222 -0.034 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -5.519 2.110 1.220 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -4.666 2.225 1.763 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -6.202 2.131 -1.067 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -7.612 1.942 -0.838 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.582 2.314 -2.291 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -4.275 2.504 -2.068 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8