REMARK Name = BDB017933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.711 -0.928 0.255 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.164 0.032 -0.615 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.830 -0.076 -0.984 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.080 0.779 -1.901 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.179 0.231 -2.026 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.402 -0.906 -1.113 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.536 1.771 -2.437 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.011 -1.093 -0.553 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.528 -2.080 0.239 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.202 -3.134 0.623 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.864 -2.002 0.642 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.943 -2.103 -1.916 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.105 -2.832 -2.784 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.598 -3.901 -3.539 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.942 -4.249 -3.452 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.551 -5.561 -4.381 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.799 -3.530 -2.625 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.305 -2.462 -1.870 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.162 -0.934 0.749 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.896 0.301 0.261 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.922 0.137 -0.664 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.386 1.342 -0.903 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.720 2.282 -0.174 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.965 3.701 -0.207 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.784 1.641 0.587 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.547 -0.221 3.189 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.334 -1.151 2.274 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.750 -2.098 0.126 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.489 -1.733 -0.405 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.318 -0.410 -0.136 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.534 -1.174 1.044 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.921 -0.510 2.268 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -2.515 0.828 2.683 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -1.117 0.781 2.145 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -1.585 -1.505 3.362 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -0.968 -0.869 4.476 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -0.793 -1.564 5.132 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.235 0.881 -2.785 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -3.102 1.803 -1.958 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -2.579 2.996 -1.437 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -3.368 3.834 -0.646 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -4.694 3.492 -0.369 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.228 2.312 -0.894 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -4.437 1.474 -1.685 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -5.504 4.345 0.450 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -6.165 5.033 1.111 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 13