REMARK Name = BDB031421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.828 -0.584 0.205 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.255 0.681 -0.013 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.918 0.750 -0.371 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.142 1.933 -0.741 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.112 1.493 -1.109 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.299 0.052 -0.901 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.595 3.061 -0.761 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.108 -0.371 -0.512 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.660 -1.631 -0.332 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.010 -1.728 0.034 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.804 -0.608 -2.195 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.024 -0.682 -3.335 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.430 -1.259 -4.525 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.725 -1.762 -4.599 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.288 -2.471 -6.061 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.570 -1.687 -3.496 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.114 -1.109 -2.307 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.225 -0.055 -0.409 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.294 -0.712 0.618 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.514 -0.112 2.013 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.661 -2.096 0.685 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.578 -2.143 1.002 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.238 -0.045 0.172 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.213 -1.204 0.991 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 -2.316 -1.054 2.027 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.745 -1.306 1.573 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -3.068 -2.298 2.472 0.00 0.00 +0.011 C BRANCH 25 28 ATOM 28 C LIG 1 -2.090 0.065 3.034 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 -1.062 -0.429 3.960 0.00 0.00 +0.063 C ATOM 30 N LIG 1 -0.253 -0.829 4.690 0.00 0.00 -0.197 NA ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -1.170 2.404 -1.518 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.237 2.647 -0.469 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -1.903 3.389 0.618 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -2.864 3.610 1.547 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.152 3.112 1.454 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.305 3.404 2.689 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.487 2.357 0.338 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.521 2.123 -0.640 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10