REMARK Name = BDB030658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.471 0.666 0.550 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.970 1.900 0.069 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.067 2.934 -0.204 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.697 2.754 0.004 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.208 1.531 0.486 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.101 0.485 0.758 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.367 2.033 -0.127 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.981 3.042 0.768 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.424 3.358 0.316 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.540 3.887 -1.061 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.782 5.327 -1.074 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.353 3.550 -1.878 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.755 2.162 -1.557 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.187 1.367 0.688 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.067 2.371 0.429 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.291 1.942 0.702 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.200 0.647 1.144 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.875 0.267 1.142 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.352 -0.151 1.533 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.549 0.522 1.419 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.516 1.471 1.060 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.260 -1.313 1.915 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.822 -0.098 1.709 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.314 -1.010 0.582 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.650 -0.219 -0.691 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.119 -0.998 -1.840 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.151 -1.985 -2.351 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.579 -3.442 -2.109 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.857 -3.761 -2.679 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.743 -2.635 -2.748 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.458 -1.582 -1.666 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.265 -1.611 1.248 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.442 -0.329 0.786 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.378 -0.007 0.543 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.209 -2.127 1.597 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -7.740 -3.465 -0.375 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.658 -3.294 0.654 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.496 -2.533 0.407 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -5.285 -1.810 -1.157 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.512 -2.404 1.405 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -4.670 -3.065 2.634 0.00 0.00 +0.017 A ATOM 42 C LIG 1 -5.811 -3.822 2.879 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -6.790 -3.926 1.897 0.00 0.00 +0.128 A ATOM 44 F LIG 1 -7.879 -4.661 2.162 0.00 0.00 -0.205 F ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 9