REMARK Name = BDB023775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.586 -0.409 1.889 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.276 -0.979 0.846 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.313 -0.130 0.507 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.145 -0.470 -0.636 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.764 -1.673 -1.204 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.331 -2.217 -2.409 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.835 -3.656 -2.416 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.490 -3.596 -1.694 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.666 -2.421 -0.776 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.051 0.241 -1.057 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.270 0.977 1.391 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.896 -2.129 0.229 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.181 0.782 2.228 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.117 2.152 1.443 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.597 3.430 1.220 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -3.284 3.608 1.006 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.438 4.540 1.199 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -4.921 5.754 0.940 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.808 4.398 1.421 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -7.340 3.126 1.692 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.494 2.006 1.674 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.776 2.899 2.005 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -9.314 1.808 1.864 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.477 3.961 2.522 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -10.399 3.703 2.860 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.987 4.638 3.089 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.580 5.529 1.338 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -8.509 5.262 1.185 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.416 -0.996 2.528 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.130 -0.706 0.447 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.034 -0.882 0.013 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.094 -0.720 1.826 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.927 -0.580 2.499 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.291 -0.234 -1.039 0.00 0.00 +0.126 A ATOM 35 N LIG 1 2.968 -0.103 -2.341 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 1.673 -0.198 -2.708 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.417 -0.093 -4.021 0.00 0.00 -0.182 F ATOM 38 C LIG 1 0.627 -0.399 -1.828 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.991 -0.525 -2.412 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 0.932 -0.496 -0.469 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.276 -0.402 -0.088 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.209 1.323 -1.816 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.641 -0.099 -1.771 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.636 -0.186 -0.688 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.081 -0.696 0.624 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.618 -0.698 0.779 0.00 0.00 +0.104 C ATOM 47 N LIG 1 7.278 -1.470 -0.279 0.00 0.00 -0.292 NA ATOM 48 C LIG 1 6.742 -1.190 -1.625 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 49 C LIG 1 8.751 -1.529 -0.291 0.00 0.00 +0.108 C ATOM 50 C LIG 1 9.349 -1.853 1.088 0.00 0.00 +0.181 C ATOM 51 O LIG 1 9.674 -0.443 1.308 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 9.440 -0.167 -0.104 0.00 0.00 +0.181 C ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8