REMARK Name = BDB006208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.621 -0.012 -0.051 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.553 -0.401 0.786 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.562 0.174 0.211 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.035 0.353 0.351 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.295 1.416 -0.666 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.142 1.783 -1.395 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.035 2.570 -2.321 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.083 0.998 -0.800 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.233 0.954 -0.944 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.507 2.160 -0.659 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.544 3.572 -0.610 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.325 4.449 -0.474 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.789 4.232 -0.654 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.984 3.518 -0.698 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.944 2.132 -0.706 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.412 1.235 -0.753 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.723 1.458 -0.688 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.673 -0.995 0.040 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.563 -1.614 0.955 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.931 -0.981 2.272 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.144 -2.854 0.630 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.865 -3.476 -0.585 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.586 -4.993 -0.956 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.015 -2.873 -1.500 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.430 -1.643 -1.194 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 5.318 0.179 -0.360 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.962 0.532 -0.353 0.00 0.00 +0.044 A ATOM 28 C LIG 1 2.977 -0.432 -0.073 0.00 0.00 +0.108 A ATOM 29 C LIG 1 3.363 -1.763 0.121 0.00 0.00 +0.145 A ATOM 30 C LIG 1 4.719 -2.108 0.149 0.00 0.00 +0.048 A ATOM 31 C LIG 1 5.697 -1.140 -0.086 0.00 0.00 +0.017 A BRANCH 26 35 ATOM 32 C LIG 1 8.456 1.808 -1.686 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.474 0.836 -1.274 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.465 -0.054 -1.753 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.330 1.239 -0.615 0.00 0.00 +0.244 C ATOM 36 O LIG 1 6.113 2.394 -0.269 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.467 -2.787 0.262 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 2.081 -3.289 -1.021 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.724 -1.145 2.086 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -0.079 -2.443 2.128 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.344 -0.247 3.269 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 6