REMARK Name = LIG001866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.419 -0.015 -0.239 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.309 0.791 -0.453 0.00 0.00 +0.248 C ATOM 3 O LIG 1 0.645 0.869 -1.470 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.062 1.534 0.794 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.027 1.128 1.720 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.052 1.674 2.988 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.089 2.634 3.302 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.107 3.012 2.363 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.047 2.449 1.075 0.00 0.00 -0.030 A ATOM 10 C LIG 1 2.893 0.064 1.134 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 4.009 -4.939 -2.030 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 3.596 -3.797 -1.851 0.00 0.00 +0.219 C ATOM 13 N LIG 1 2.356 -3.569 -1.311 0.00 0.00 -0.255 N ATOM 14 H LIG 1 1.868 -4.402 -1.009 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 1.957 -2.410 -0.685 0.00 0.00 +0.240 C ATOM 16 O LIG 1 1.071 -2.435 0.167 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 2.707 -1.138 -1.124 0.00 0.00 +0.163 C ATOM 18 C LIG 1 4.196 -1.450 -1.223 0.00 0.00 +0.041 C ATOM 19 C LIG 1 4.407 -2.577 -2.223 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 9 20 ATOM 20 C LIG 1 -1.018 2.789 0.057 0.00 0.00 +0.042 C ATOM 21 C LIG 1 -2.299 1.930 -0.060 0.00 0.00 +0.100 C ATOM 22 C LIG 1 -2.345 3.387 0.412 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 C LIG 1 -2.647 0.864 0.993 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -1.912 -0.332 1.105 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -2.228 -1.310 2.052 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -3.306 -1.114 2.907 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -3.741 -2.429 4.192 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -4.072 0.043 2.812 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.747 1.015 1.860 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -2.736 1.625 -1.471 0.00 0.00 +0.318 C ATOM 31 O LIG 1 -3.377 2.417 -2.150 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.313 0.402 -1.883 0.00 0.00 -0.460 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.628 0.078 -3.248 0.00 0.00 +0.287 C BRANCH 33 34 ATOM 34 C LIG 1 -2.323 -1.395 -3.559 0.00 0.00 +0.224 C ATOM 35 CL LIG 1 -0.583 -1.774 -3.348 0.00 0.00 -0.080 Cl ATOM 36 CL LIG 1 -3.281 -2.482 -2.502 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -2.763 -1.746 -5.266 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 9 20 TORSDOF 7