REMARK Name = BDB029093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.224 0.643 2.154 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.845 -0.576 2.081 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.014 -0.421 1.369 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.856 -1.583 1.173 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.314 -2.750 1.727 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.099 -2.751 2.401 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.066 -3.978 1.578 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.935 -1.539 0.588 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.106 0.942 0.976 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.338 -1.715 2.602 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.980 1.575 1.480 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.108 1.625 0.176 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.753 2.773 0.643 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.466 3.280 1.853 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.712 3.403 -0.141 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.333 4.506 0.309 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.047 2.911 -1.404 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.411 1.765 -1.898 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.442 1.130 -1.096 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.681 1.161 -3.236 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.005 0.236 -3.673 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.704 1.679 -3.973 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.864 1.317 -4.901 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.213 2.501 -3.660 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.999 3.587 -2.130 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.298 4.343 -1.583 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.960 0.903 2.830 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.131 -0.130 0.858 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.819 -0.355 0.571 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.302 0.503 2.075 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.398 0.769 2.577 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.422 -0.856 -0.804 0.00 0.00 +0.124 A ATOM 33 N LIG 1 2.975 -1.467 -1.931 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.644 -1.620 -2.128 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.686 -1.193 -1.235 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.988 -1.456 -1.579 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.117 -0.571 -0.062 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.495 -0.415 0.141 0.00 0.00 +0.068 A BRANCH 32 45 ATOM 39 C LIG 1 9.084 -0.534 -1.049 0.00 0.00 +0.105 C ATOM 40 N LIG 1 7.741 -0.817 -0.545 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 6.993 0.439 -0.320 0.00 0.00 +0.109 C ATOM 42 C LIG 1 5.524 0.237 0.228 0.00 0.00 +0.043 C ATOM 43 C LIG 1 4.906 1.654 0.225 0.00 0.00 +0.033 C ATOM 44 C LIG 1 5.606 -0.321 1.661 0.00 0.00 +0.033 C ATOM 45 N LIG 1 4.797 -0.701 -0.685 0.00 0.00 -0.307 N ATOM 46 C LIG 1 5.544 -1.931 -1.054 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.982 -1.627 -1.518 0.00 0.00 +0.103 C ENDBRANCH 32 45 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7