REMARK Name = BDB019327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.105 -0.977 0.838 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 0.384 -2.241 0.578 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.972 -3.159 -0.475 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.403 -4.345 0.126 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.978 -5.377 -0.586 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.114 -5.198 -1.962 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.682 -4.016 -2.590 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 2.825 -6.447 -2.912 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.158 -4.315 1.489 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.371 -5.050 2.147 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 1.103 -2.985 -1.845 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.544 -3.126 1.871 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.209 -2.850 3.014 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.095 -1.862 0.307 0.00 0.00 +0.066 C ATOM 15 C LIG 1 -1.271 -0.542 1.069 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -2.115 0.440 0.366 0.00 0.00 +0.069 A ATOM 17 N LIG 1 -3.444 0.623 0.228 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -3.541 1.675 -0.582 0.00 0.00 +0.142 A ATOM 19 N LIG 1 -2.277 2.158 -0.964 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -2.083 3.236 -1.806 0.00 0.00 +0.094 A ATOM 21 C LIG 1 -3.159 3.869 -2.295 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.509 3.413 -1.931 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -4.710 2.346 -1.104 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -6.092 1.835 -0.753 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -1.391 1.344 -0.347 0.00 0.00 +0.048 A ATOM 26 C LIG 1 0.066 1.167 -0.273 0.00 0.00 +0.075 C ATOM 27 C LIG 1 0.159 0.129 0.932 0.00 0.00 +0.074 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -2.143 -2.932 0.557 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -2.535 -3.772 -0.492 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -1.993 -3.621 -1.710 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -3.485 -4.758 -0.256 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 -3.996 -5.826 -1.498 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 -4.070 -4.977 0.941 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -3.688 -4.158 1.943 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -2.746 -3.143 1.803 0.00 0.00 +0.026 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -5.674 4.171 -2.467 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -6.713 4.431 -1.889 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.468 4.572 -3.736 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -6.302 5.032 -3.968 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.419 -0.748 0.268 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.288 2.530 0.897 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.574 1.510 0.264 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.180 0.360 0.964 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.521 0.245 2.319 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.223 1.265 2.957 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.605 2.407 2.250 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 4.595 3.604 0.104 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.003 5.420 -0.554 0.00 0.00 +0.048 C ATOM 49 C LIG 1 5.722 4.381 0.520 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7