REMARK Name = BDB029224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.655 -3.160 0.594 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.342 -3.084 1.556 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.025 -3.167 0.539 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.630 -3.461 1.576 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 2.343 -1.787 -1.050 0.00 0.00 +0.126 A ATOM 6 N LIG 1 2.300 -2.338 -2.276 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.310 -3.217 -2.551 0.00 0.00 +0.235 A ATOM 8 F LIG 1 1.354 -3.796 -3.763 0.00 0.00 -0.182 F ATOM 9 C LIG 1 0.300 -3.568 -1.667 0.00 0.00 +0.116 A ATOM 10 CL LIG 1 -0.772 -4.858 -2.081 0.00 0.00 -0.077 Cl ATOM 11 C LIG 1 0.296 -2.939 -0.423 0.00 0.00 +0.060 A ATOM 12 C LIG 1 1.354 -2.079 -0.108 0.00 0.00 +0.068 A BRANCH 5 15 ATOM 13 C LIG 1 3.300 0.719 -2.612 0.00 0.00 +0.029 C ATOM 14 C LIG 1 4.133 -0.341 -1.882 0.00 0.00 +0.086 C ATOM 15 N LIG 1 3.360 -0.875 -0.720 0.00 0.00 -0.310 N ATOM 16 C LIG 1 4.186 -1.300 0.437 0.00 0.00 +0.122 C ATOM 17 C LIG 1 5.625 -1.685 0.027 0.00 0.00 +0.103 C ATOM 18 N LIG 1 6.335 -0.637 -0.701 0.00 0.00 -0.299 NA ATOM 19 C LIG 1 5.466 0.309 -1.405 0.00 0.00 +0.106 C BRANCH 18 20 ATOM 20 C LIG 1 7.554 -0.090 -0.110 0.00 0.00 +0.092 C BRANCH 20 21 ATOM 21 C LIG 1 7.514 0.441 1.346 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 6.656 1.697 1.536 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 O LIG 1 7.149 2.775 0.749 0.00 0.00 -0.395 OA ATOM 24 H LIG 1 6.528 3.518 0.862 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 8.953 0.722 1.823 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 O LIG 1 9.626 1.667 1.001 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 8.972 2.363 0.777 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 15 ENDBRANCH 1 11 BRANCH 3 28 ATOM 28 C LIG 1 -2.771 -2.732 -0.708 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 N LIG 1 -3.571 -1.544 -0.445 0.00 0.00 -0.322 N ATOM 30 C LIG 1 -3.066 -0.278 -0.318 0.00 0.00 +0.149 A ATOM 31 C LIG 1 -4.125 0.583 -0.132 0.00 0.00 +0.091 A ATOM 32 C LIG 1 -3.843 1.995 0.004 0.00 0.00 +0.263 A ATOM 33 N LIG 1 -2.474 2.287 -0.051 0.00 0.00 -0.302 N ATOM 34 C LIG 1 -1.518 1.300 -0.247 0.00 0.00 +0.204 A ATOM 35 C LIG 1 -2.080 3.674 0.069 0.00 0.00 +0.153 C ATOM 36 O LIG 1 -4.718 2.845 0.143 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 -5.320 -0.185 -0.140 0.00 0.00 +0.017 A ATOM 38 N LIG 1 -1.749 0.028 -0.381 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -4.941 -1.502 -0.342 0.00 0.00 +0.097 A BRANCH 37 40 ATOM 40 C LIG 1 -6.700 0.224 0.036 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -7.669 -0.058 -0.931 0.00 0.00 +0.170 A ATOM 42 F LIG 1 -7.341 -0.716 -2.055 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -8.986 0.353 -0.750 0.00 0.00 +0.201 A ATOM 44 F LIG 1 -9.895 0.089 -1.700 0.00 0.00 -0.199 F ATOM 45 C LIG 1 -9.363 1.046 0.401 0.00 0.00 +0.167 A ATOM 46 C LIG 1 -8.411 1.306 1.395 0.00 0.00 +0.081 A ATOM 47 C LIG 1 -7.078 0.911 1.199 0.00 0.00 +0.028 A BRANCH 46 48 ATOM 48 C LIG 1 -8.748 1.981 2.675 0.00 0.00 +0.245 C ATOM 49 O LIG 1 -7.920 2.608 3.320 0.00 0.00 -0.270 OA ATOM 50 N LIG 1 -10.033 1.839 3.129 0.00 0.00 -0.325 N ATOM 51 H LIG 1 -10.565 1.015 2.865 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -10.170 2.153 4.085 0.00 0.00 +0.145 HD ENDBRANCH 46 48 BRANCH 45 53 ATOM 53 O LIG 1 -10.666 1.461 0.493 0.00 0.00 -0.503 OA ATOM 54 H LIG 1 -10.718 2.189 1.143 0.00 0.00 +0.292 HD ENDBRANCH 45 53 ENDBRANCH 37 40 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 13