REMARK Name = BDB036642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.823 1.963 -1.186 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.218 0.717 -0.625 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.404 0.095 0.336 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.233 0.758 0.693 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.820 1.966 0.166 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.410 2.223 0.828 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.708 1.250 1.693 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.318 0.327 1.601 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.624 2.592 -0.805 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.496 3.819 -2.532 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.691 2.469 -2.131 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.463 0.174 -1.040 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.732 0.565 -1.947 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.246 -0.771 -0.472 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.262 -1.064 0.867 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.729 -0.619 1.602 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.136 -2.031 1.207 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.734 -2.316 0.050 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.236 -1.551 -1.023 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.867 -3.367 -0.100 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.275 -2.960 0.263 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.532 -3.947 1.123 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.205 3.336 0.591 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.050 3.900 -0.237 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.724 3.566 1.262 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.298 4.693 0.548 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.539 3.629 2.698 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.647 2.133 0.788 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.389 1.402 1.718 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -5.088 0.257 1.315 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.029 -0.192 -0.011 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.297 0.556 -0.942 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.635 1.726 -0.553 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -4.567 1.837 3.001 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.845 1.025 3.929 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.927 2.432 -1.496 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.808 3.059 -2.433 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -5.770 -1.445 -0.432 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -4.886 -2.416 -1.101 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -4.065 -3.153 -0.112 0.00 0.00 +0.123 C ATOM 41 C LIG 1 -5.095 -4.298 -0.100 0.00 0.00 +0.194 C ATOM 42 F LIG 1 -5.952 -4.317 0.952 0.00 0.00 -0.243 F ATOM 43 C LIG 1 -5.634 -3.659 -1.394 0.00 0.00 +0.123 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11