REMARK Name = BDB005528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.618 -0.068 0.160 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.541 -0.778 0.206 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.998 -0.582 0.376 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.444 -2.017 0.412 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.371 -2.926 0.180 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.374 -4.143 0.110 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.202 -2.087 0.074 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.127 -2.247 -0.109 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.634 -1.022 -0.015 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.793 -2.400 0.687 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.731 -1.465 1.156 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.056 -1.835 1.420 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.162 -0.645 1.995 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.465 -3.147 1.224 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.728 -3.520 1.472 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.561 -4.093 0.768 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.236 -3.720 0.504 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.631 0.192 -0.771 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.581 -0.281 -2.096 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.168 0.443 -3.138 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.813 1.646 -2.867 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.533 2.538 -4.149 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.877 2.131 -1.564 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.291 1.409 -0.522 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.058 -0.739 -0.136 0.00 0.00 +0.097 A ATOM 26 C LIG 1 3.845 -0.197 0.867 0.00 0.00 +0.231 A ATOM 27 N LIG 1 5.158 0.079 0.730 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 5.705 -0.243 -0.452 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.052 -0.791 -1.485 0.00 0.00 -0.202 NA ATOM 30 C LIG 1 3.741 -1.047 -1.292 0.00 0.00 +0.133 A BRANCH 26 31 ATOM 31 O LIG 1 3.226 0.112 2.067 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 4.137 0.487 3.096 0.00 0.00 +0.279 C ENDBRANCH 26 31 BRANCH 28 33 ATOM 33 O LIG 1 7.036 0.017 -0.689 0.00 0.00 -0.466 OA ATOM 34 C LIG 1 7.731 0.464 0.467 0.00 0.00 +0.280 C ENDBRANCH 28 33 ENDBRANCH 9 25 BRANCH 1 35 ATOM 35 C LIG 1 0.805 1.378 0.220 0.00 0.00 +0.112 C ATOM 36 C LIG 1 0.062 2.035 1.385 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 0.504 2.049 -1.130 0.00 0.00 +0.184 C BRANCH 37 39 ATOM 38 C LIG 1 2.302 3.543 -1.576 0.00 0.00 +0.194 C ATOM 39 O LIG 1 0.951 3.408 -1.148 0.00 0.00 -0.381 OA ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8