REMARK Name = BDB017993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.759 -0.638 -0.175 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.536 -2.123 -0.106 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.456 -2.931 0.795 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.326 -3.703 0.021 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.274 -4.545 0.566 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.328 -4.626 1.957 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.444 -3.889 2.760 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.484 -5.662 2.701 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.054 -3.541 -1.325 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.510 -4.026 -2.083 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.494 -3.041 2.179 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.971 -2.696 -1.525 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.479 -2.452 -2.618 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.030 -2.272 0.176 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.605 -1.132 -0.643 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.886 -0.596 0.003 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.543 -1.333 0.738 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.279 0.686 -0.415 0.00 0.00 -0.271 N ATOM 19 C LIG 1 1.324 1.495 -1.174 0.00 0.00 +0.115 C ATOM 20 C LIG 1 -0.069 1.325 -0.586 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.528 -0.108 -0.829 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 0.552 -3.665 -0.017 0.00 0.00 -0.004 A ATOM 23 C LIG 1 0.736 -4.491 1.105 0.00 0.00 +0.145 A ATOM 24 F LIG 1 0.399 -4.028 2.321 0.00 0.00 -0.204 F ATOM 25 C LIG 1 1.253 -5.782 0.985 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 1.456 -6.779 2.374 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 1.602 -6.276 -0.269 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.429 -5.475 -1.396 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.909 -4.182 -1.272 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 3.575 1.242 -0.129 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.347 0.822 0.963 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.607 1.378 1.228 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.133 2.371 0.399 0.00 0.00 +0.059 A ATOM 34 C LIG 1 5.382 2.800 -0.698 0.00 0.00 +0.017 A ATOM 35 C LIG 1 4.122 2.241 -0.954 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 7.474 2.929 0.724 0.00 0.00 +0.339 C ATOM 37 O LIG 1 8.133 2.584 1.691 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.842 3.856 -0.197 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 9.125 4.435 0.047 0.00 0.00 +0.280 C ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -2.138 0.003 1.088 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 -4.265 2.915 -0.232 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -3.668 1.656 -0.102 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -2.752 1.383 0.927 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -2.467 2.393 1.855 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -3.053 3.652 1.729 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -3.946 3.914 0.685 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 -5.118 3.030 -1.293 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 -5.164 5.256 -2.249 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -5.900 4.215 -1.424 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8