REMARK Name = LIG000526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.561 0.569 -0.503 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.748 0.452 0.615 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.047 0.081 1.733 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.399 0.851 0.202 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.423 1.112 -1.163 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.272 1.513 -1.808 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.898 1.638 -1.046 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.943 1.356 0.347 0.00 0.00 -0.042 A ATOM 9 C LIG 1 0.253 0.966 0.971 0.00 0.00 +0.017 A ATOM 10 C LIG 1 2.792 0.871 -1.703 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.216 -2.226 0.435 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.221 -1.544 0.208 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.068 -2.114 -0.270 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.086 -3.118 -0.389 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.933 -1.477 -0.718 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.046 -2.115 -1.284 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.924 0.054 -0.587 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.823 0.500 0.566 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.228 -0.040 0.347 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -2.251 1.516 1.094 0.00 0.00 +0.042 C ATOM 21 C LIG 1 -3.256 0.350 1.208 0.00 0.00 +0.100 C ATOM 22 C LIG 1 -2.512 0.884 2.429 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 C LIG 1 -2.896 -1.058 0.725 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -2.754 -2.132 1.624 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -2.441 -3.422 1.184 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.276 -3.665 -0.175 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -1.855 -5.406 -0.776 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -2.430 -2.634 -1.094 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -2.744 -1.347 -0.644 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -4.704 0.711 1.069 0.00 0.00 +0.318 C ATOM 31 O LIG 1 -5.517 0.558 1.968 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.974 1.216 -0.165 0.00 0.00 -0.460 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.361 1.545 -0.378 0.00 0.00 +0.287 C BRANCH 33 34 ATOM 34 C LIG 1 -6.587 2.078 -1.801 0.00 0.00 +0.224 C ATOM 35 CL LIG 1 -6.115 0.850 -3.018 0.00 0.00 -0.080 Cl ATOM 36 CL LIG 1 -8.318 2.477 -2.029 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -5.617 3.561 -2.077 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 7