REMARK Name = BDB045702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.926 0.158 -0.449 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.060 1.214 -0.790 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.818 0.920 -1.389 0.00 0.00 +0.071 A ATOM 4 N LIG 1 -0.002 1.986 -1.812 0.00 0.00 -0.320 N ATOM 5 H LIG 1 0.815 1.787 -2.373 0.00 0.00 +0.169 HD ATOM 6 C LIG 1 -0.316 3.306 -1.671 0.00 0.00 +0.252 A ATOM 7 C LIG 1 -1.583 3.622 -0.953 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.880 5.072 -0.734 0.00 0.00 +0.049 C ATOM 9 O LIG 1 0.419 4.186 -2.106 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.366 -0.407 -1.595 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -1.270 -1.427 -1.307 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -2.393 2.629 -0.552 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -2.518 -1.155 -0.732 0.00 0.00 +0.011 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -5.923 0.357 3.579 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.692 0.484 2.107 0.00 0.00 -0.032 A ATOM 16 C LIG 1 -4.428 0.272 1.547 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -4.242 0.367 0.163 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.367 0.662 -0.606 0.00 0.00 +0.119 A ATOM 19 N LIG 1 -6.607 0.859 -0.104 0.00 0.00 -0.262 NA ATOM 20 C LIG 1 -6.741 0.761 1.237 0.00 0.00 +0.114 A ENDBRANCH 1 17 BRANCH 10 21 ATOM 21 N LIG 1 0.904 -0.611 -2.156 0.00 0.00 -0.337 N ATOM 22 H LIG 1 1.530 0.096 -1.767 0.00 0.00 +0.147 HD BRANCH 21 23 ATOM 23 C LIG 1 1.643 -1.894 -2.143 0.00 0.00 +0.102 C ATOM 24 C LIG 1 1.864 -2.459 -0.724 0.00 0.00 +0.152 C ATOM 25 C LIG 1 2.720 -3.737 -0.837 0.00 0.00 +0.114 C ATOM 26 N LIG 1 2.342 -4.678 -1.899 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 3.094 -4.731 -2.589 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 1.089 -4.332 -2.565 0.00 0.00 +0.083 C ATOM 29 C LIG 1 1.106 -2.919 -3.146 0.00 0.00 +0.040 C BRANCH 24 30 ATOM 30 O LIG 1 2.531 -1.451 0.060 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 2.415 -1.671 1.464 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 2.975 -0.453 2.219 0.00 0.00 +0.018 C ATOM 33 C LIG 1 2.189 0.837 1.884 0.00 0.00 +0.028 C ATOM 34 C LIG 1 2.834 1.695 0.807 0.00 0.00 +0.166 C ATOM 35 S LIG 1 4.415 2.327 1.349 0.00 0.00 -0.031 S ATOM 36 O LIG 1 4.176 3.490 2.182 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 5.283 2.401 0.190 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 5.031 1.031 2.413 0.00 0.00 +0.166 C ATOM 39 C LIG 1 4.494 -0.324 1.985 0.00 0.00 +0.028 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 21 23 ENDBRANCH 10 21 TORSDOF 6