REMARK Name = BDB017861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.905 0.271 0.156 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.966 1.302 0.355 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.618 0.987 0.344 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.478 1.868 0.572 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.669 1.095 0.500 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.385 -0.317 0.178 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.574 3.059 0.802 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.141 -0.301 0.148 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.048 -1.337 -0.025 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.421 -1.046 -0.022 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.881 -0.791 -1.205 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.130 0.122 -2.248 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.550 -0.302 -3.513 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.689 -1.659 -3.776 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.201 -2.187 -5.329 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.388 -2.592 -2.791 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.972 -2.161 -1.526 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.859 0.883 1.613 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.397 0.605 0.178 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.305 -0.458 -0.453 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.613 1.802 -0.582 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.066 1.738 -1.384 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.691 -1.125 1.321 0.00 0.00 -0.346 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.980 -1.717 1.421 0.00 0.00 +0.185 C BRANCH 24 25 ATOM 25 C LIG 1 -2.280 -1.991 2.880 0.00 0.00 +0.081 C ATOM 26 C LIG 1 -2.818 -3.360 3.268 0.00 0.00 +0.025 C ATOM 27 C LIG 1 -1.406 -2.992 3.617 0.00 0.00 +0.025 C BRANCH 25 28 ATOM 28 C LIG 1 -2.772 -0.857 3.622 0.00 0.00 +0.072 C ATOM 29 N LIG 1 -3.194 0.056 4.200 0.00 0.00 -0.196 NA ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 -1.952 1.644 0.910 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -2.795 2.158 -0.231 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.458 3.361 -0.872 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -3.219 3.834 -1.943 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -4.325 3.108 -2.378 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -5.258 3.683 -3.704 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.681 1.919 -1.746 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.920 1.446 -0.674 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9