REMARK Name = LIG000728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.199 0.286 -0.144 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.106 1.157 0.930 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.984 1.823 1.443 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.703 1.160 1.355 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.128 1.818 2.425 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.243 1.658 2.609 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.994 0.859 1.723 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.394 0.203 0.634 0.00 0.00 -0.015 A ATOM 9 C LIG 1 0.973 0.366 0.469 0.00 0.00 -0.011 A ATOM 10 C LIG 1 1.888 -0.180 -0.577 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 7.961 1.230 -2.750 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 6.918 0.947 -2.166 0.00 0.00 +0.219 C ATOM 13 N LIG 1 5.765 1.652 -2.399 0.00 0.00 -0.255 N ATOM 14 H LIG 1 5.841 2.424 -3.046 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.495 1.369 -1.948 0.00 0.00 +0.240 C ATOM 16 O LIG 1 3.529 1.997 -2.380 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.370 0.162 -1.005 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.675 -0.063 -0.243 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.814 -0.239 -1.236 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.172 -0.585 -0.258 0.00 0.00 -0.026 C ATOM 21 C LIG 1 -2.477 -1.145 -0.551 0.00 0.00 +0.066 C ATOM 22 C LIG 1 -1.286 -1.248 -1.371 0.00 0.00 -0.003 C BRANCH 21 23 ATOM 23 C LIG 1 -2.877 -2.424 0.161 0.00 0.00 -0.031 A ATOM 24 C LIG 1 -2.983 -2.493 1.563 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.367 -3.669 2.216 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -3.661 -4.806 1.472 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -4.180 -6.397 2.349 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -3.579 -4.774 0.085 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.194 -3.594 -0.559 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -3.582 -0.213 -0.986 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 O LIG 1 -4.129 0.443 0.164 0.00 0.00 -0.233 OA BRANCH 31 32 ATOM 32 O LIG 1 -5.040 1.458 -0.355 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.561 2.704 0.167 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -5.384 3.889 -0.353 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -4.731 5.413 0.336 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -7.102 3.744 0.132 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -5.287 3.993 -2.140 0.00 0.00 -0.081 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 8