REMARK Name = BDB022820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.554 -3.436 -2.706 0.00 0.00 +0.014 C ATOM 2 C LIG 1 0.904 -2.513 -1.529 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.812 -3.216 -0.493 0.00 0.00 +0.151 C ATOM 4 C LIG 1 2.453 -2.062 0.285 0.00 0.00 +0.166 C ATOM 5 C LIG 1 2.699 -0.966 -0.777 0.00 0.00 +0.120 C ATOM 6 C LIG 1 1.821 -1.355 -1.993 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.505 0.361 -0.201 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.341 0.882 0.766 0.00 0.00 +0.146 A ATOM 9 C LIG 1 2.876 2.143 1.109 0.00 0.00 +0.058 A ATOM 10 C LIG 1 3.602 2.841 2.084 0.00 0.00 +0.129 A ATOM 11 N LIG 1 4.696 2.263 2.619 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 5.031 1.027 2.204 0.00 0.00 +0.225 A ATOM 13 C LIG 1 1.712 2.376 0.331 0.00 0.00 +0.032 A ATOM 14 N LIG 1 4.412 0.255 1.290 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 1.509 1.266 -0.464 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 3.269 4.111 2.529 0.00 0.00 -0.343 N ATOM 17 H LIG 1 2.763 4.680 1.864 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 4.053 4.549 2.998 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 2.850 -3.961 -1.137 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 3.570 -4.009 -0.471 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 3.667 -2.508 0.897 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 4.109 -1.698 1.236 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 -0.390 -1.996 -0.834 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 -1.433 -1.359 -1.765 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 -2.555 -0.723 -0.977 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -2.551 0.659 -0.727 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.547 1.279 0.016 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -4.590 0.482 0.528 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.590 1.112 1.277 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -5.520 2.485 1.488 0.00 0.00 +0.081 A ATOM 31 C LIG 1 -4.449 3.203 0.946 0.00 0.00 +0.135 A ATOM 32 CL LIG 1 -6.754 3.258 2.414 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -4.609 -0.902 0.285 0.00 0.00 +0.010 A ATOM 34 N LIG 1 -3.482 2.607 0.222 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -3.594 -1.500 -0.461 0.00 0.00 +0.004 A BRANCH 31 36 ATOM 36 N LIG 1 -4.327 4.593 1.131 0.00 0.00 -0.342 N ATOM 37 H LIG 1 -5.165 5.043 0.772 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -4.299 4.785 2.129 0.00 0.00 +0.144 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8