REMARK Name = BDB029739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.192 0.156 -0.385 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.049 -0.277 0.308 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.004 0.095 -0.469 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.483 -0.005 -0.513 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.734 0.588 -1.877 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -0.537 1.077 -2.478 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.384 1.644 -3.547 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.513 0.717 -1.559 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.859 0.807 -1.496 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.997 0.631 -2.473 0.00 0.00 +0.082 A ATOM 11 C LIG 1 -4.043 -0.258 -2.013 0.00 0.00 +0.159 A ATOM 12 N LIG 1 -5.295 -0.149 -2.621 0.00 0.00 -0.304 N ATOM 13 C LIG 1 -6.114 -1.077 -2.030 0.00 0.00 +0.112 A ATOM 14 C LIG 1 -5.327 -1.738 -1.121 0.00 0.00 +0.131 A ATOM 15 C LIG 1 -5.592 0.740 -3.642 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -4.622 1.545 -4.091 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -4.910 2.670 -5.358 0.00 0.00 -0.082 Cl ATOM 18 N LIG 1 -4.052 -1.238 -1.125 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 -3.301 1.477 -3.489 0.00 0.00 +0.048 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -2.158 0.807 0.587 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -1.945 2.192 0.727 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.576 2.915 1.742 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.430 2.265 2.628 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -4.207 3.155 3.878 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.659 0.897 2.507 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.027 0.174 1.493 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.166 -0.258 0.803 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.479 -1.391 0.614 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.199 -1.248 0.214 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.574 -0.025 0.041 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.394 1.065 0.243 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.682 0.983 0.638 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.195 0.775 1.313 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.468 -0.441 1.215 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.448 -2.390 -0.018 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.216 -3.589 0.017 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.026 -0.942 1.607 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.151 -2.195 1.627 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.677 0.021 2.740 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6