REMARK Name = BDB022837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -1.727 -0.090 0.00 0.00 +0.019 C ATOM 2 C LIG 1 1.269 -2.951 -0.124 0.00 0.00 +0.155 C ATOM 3 C LIG 1 2.673 -2.326 -0.080 0.00 0.00 +0.167 C ATOM 4 C LIG 1 2.539 -1.145 -1.049 0.00 0.00 +0.121 C ATOM 5 C LIG 1 1.056 -0.705 -0.993 0.00 0.00 +0.041 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.499 -0.074 -0.841 0.00 0.00 -0.326 N ATOM 7 C LIG 1 3.622 0.720 0.275 0.00 0.00 +0.146 A ATOM 8 C LIG 1 4.658 1.619 0.052 0.00 0.00 +0.058 A ATOM 9 C LIG 1 4.945 2.523 1.084 0.00 0.00 +0.129 A ATOM 10 N LIG 1 4.214 2.478 2.213 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 3.243 1.551 2.303 0.00 0.00 +0.225 A ATOM 12 C LIG 1 5.170 1.349 -1.245 0.00 0.00 +0.032 A ATOM 13 N LIG 1 2.871 0.640 1.386 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 4.438 0.308 -1.774 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 5.938 3.490 1.006 0.00 0.00 -0.343 N ATOM 16 H LIG 1 5.799 4.205 1.709 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.150 3.808 0.071 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 1 19 ATOM 18 C LIG 1 -1.793 -1.688 -1.605 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.084 -2.158 -0.570 0.00 0.00 -0.025 C ENDBRANCH 1 19 BRANCH 2 20 ATOM 20 O LIG 1 1.190 -3.680 -1.366 0.00 0.00 -0.388 OA ATOM 21 H LIG 1 0.275 -4.003 -1.456 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 O LIG 1 3.645 -3.273 -0.529 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 3.184 -3.809 -1.208 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 1 24 ATOM 24 C LIG 1 0.167 -1.246 1.396 0.00 0.00 +0.018 C BRANCH 24 25 ATOM 25 C LIG 1 -0.493 0.119 1.671 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 -1.968 0.215 1.380 0.00 0.00 -0.043 A ATOM 27 C LIG 1 -2.440 1.094 0.389 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -3.790 1.211 0.078 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -4.712 0.427 0.795 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -6.071 0.547 0.479 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -6.465 1.428 -0.521 0.00 0.00 +0.081 A ATOM 32 C LIG 1 -5.485 2.165 -1.189 0.00 0.00 +0.135 A ATOM 33 CL LIG 1 -8.138 1.562 -0.914 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -4.247 -0.440 1.794 0.00 0.00 +0.133 A ATOM 35 F LIG 1 -5.116 -1.193 2.486 0.00 0.00 -0.205 F ATOM 36 N LIG 1 -4.172 2.061 -0.894 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -2.893 -0.548 2.091 0.00 0.00 +0.042 A BRANCH 32 38 ATOM 38 N LIG 1 -5.798 3.104 -2.172 0.00 0.00 -0.342 N ATOM 39 H LIG 1 -4.929 3.452 -2.566 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -6.436 2.733 -2.866 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9