REMARK Name = BDB042100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.409 -0.643 0.210 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.669 -1.748 0.603 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.044 -2.893 0.762 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.297 -1.284 0.825 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.273 0.098 0.645 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.092 0.802 0.802 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.921 0.091 1.130 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.990 -1.306 1.320 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -0.116 -1.985 1.661 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.178 -2.014 1.167 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.641 0.591 0.313 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.759 -1.865 0.705 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.580 -1.572 0.525 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.800 -1.114 1.557 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.246 -1.069 2.462 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.523 -0.605 1.490 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.013 -0.078 2.478 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.864 -0.622 0.102 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.433 -1.757 -0.749 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.943 -1.605 -0.845 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.396 0.814 1.338 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.665 1.838 0.307 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.062 1.217 -0.983 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.586 1.020 -1.220 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.318 0.895 0.040 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 -3.155 2.096 0.869 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -1.747 2.742 0.749 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.710 0.392 -0.056 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 C LIG 1 -4.755 -1.086 -0.517 0.00 0.00 +0.063 A ATOM 30 N LIG 1 -5.361 -1.421 -1.687 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -5.358 -2.722 -2.051 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -4.766 -3.730 -1.312 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.135 -3.384 -0.126 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.127 -2.052 0.278 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.699 1.346 -0.738 0.00 0.00 -0.024 A ATOM 36 C LIG 1 -6.609 2.081 0.047 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.505 2.979 -0.539 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.511 3.157 -1.919 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.623 2.438 -2.714 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.726 1.541 -2.128 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6