REMARK Name = BDB017911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.144 0.997 1.971 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.609 -0.294 1.803 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.279 -0.420 1.434 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.506 -1.647 1.265 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.778 -1.274 0.934 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.948 0.190 0.823 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.966 -2.764 1.405 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.438 0.661 1.206 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.942 1.928 1.403 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.164 3.005 1.245 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.279 2.102 1.771 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.041 0.663 1.801 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.219 1.294 1.361 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.203 1.707 2.266 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.030 1.487 3.628 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.243 1.992 4.738 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.884 0.853 4.094 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.899 0.444 3.189 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.614 1.205 2.347 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.012 0.409 3.596 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.431 -1.093 -1.167 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.606 -0.160 -0.436 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.243 0.996 -1.014 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.499 1.594 -0.083 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.377 0.828 1.106 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.124 -0.305 0.832 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.848 2.582 2.661 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.813 2.686 2.731 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.278 0.397 -0.552 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.040 1.693 -1.100 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -1.731 1.856 -2.447 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -2.879 0.920 -2.819 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -1.550 0.760 -3.491 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -1.854 3.273 -2.909 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -2.755 3.993 -2.507 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -0.891 3.698 -3.771 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -0.962 4.641 -4.131 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -0.174 3.088 -4.136 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -1.841 -2.236 0.665 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -2.001 -2.650 -0.789 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.235 -3.063 -1.345 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -3.326 -3.466 -2.690 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -2.191 -3.479 -3.491 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -2.308 -3.959 -5.138 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -0.961 -3.117 -2.963 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -0.868 -2.717 -1.627 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -4.738 -3.190 -0.380 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.662 -4.030 -1.119 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -4.371 -3.537 0.978 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -5.390 -1.541 -0.400 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11