REMARK Name = LIG000930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.877 0.852 -0.816 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.508 0.514 0.475 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.206 0.440 1.465 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.058 0.291 0.458 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.590 0.581 -0.820 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.242 0.461 -1.115 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.634 0.038 -0.101 0.00 0.00 -0.020 A ATOM 8 C LIG 1 0.135 -0.246 1.189 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.226 -0.118 1.481 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.721 1.019 -1.687 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -8.200 1.977 1.591 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -7.315 1.741 0.771 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -6.548 2.758 0.268 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -6.719 3.668 0.671 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -5.496 2.680 -0.609 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.804 3.671 -0.847 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.199 1.313 -1.225 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.334 0.306 -1.055 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -7.012 0.341 0.302 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 2.022 -0.102 -0.379 0.00 0.00 -0.018 C ATOM 21 C LIG 1 3.310 -0.575 0.087 0.00 0.00 +0.136 C ATOM 22 C LIG 1 3.041 0.121 -1.157 0.00 0.00 +0.006 C BRANCH 21 23 ATOM 23 C LIG 1 3.624 -2.049 -0.030 0.00 0.00 -0.022 A ATOM 24 C LIG 1 2.833 -3.031 0.597 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.140 -4.393 0.503 0.00 0.00 +0.015 A ATOM 26 C LIG 1 4.257 -4.800 -0.217 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 4.676 -6.637 -0.347 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 5.069 -3.858 -0.840 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.755 -2.499 -0.742 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 3.920 0.226 1.177 0.00 0.00 +0.326 C ATOM 31 O LIG 1 3.428 0.310 2.295 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 O LIG 1 5.094 0.803 0.795 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 5.744 1.561 1.836 0.00 0.00 +0.287 C BRANCH 33 34 ATOM 34 C LIG 1 7.064 2.171 1.340 0.00 0.00 +0.224 C ATOM 35 CL LIG 1 6.768 3.281 -0.035 0.00 0.00 -0.080 Cl ATOM 36 CL LIG 1 8.192 0.883 0.809 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 7.836 3.096 2.665 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 7 20 TORSDOF 7