REMARK Name = BDB030374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.246 -0.060 -2.313 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.703 0.896 -2.675 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.496 1.644 -3.770 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.868 1.087 -1.931 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.752 1.996 -2.372 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.136 0.331 -0.778 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.181 -0.647 -0.410 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.026 -0.857 -1.190 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.399 -1.489 0.801 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.530 -1.738 1.207 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.296 -1.951 1.463 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.466 -2.389 2.360 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.627 -1.525 1.363 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.296 0.535 0.008 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -3.479 -0.256 0.636 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.972 1.707 0.411 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -5.280 1.608 0.940 0.00 0.00 -0.028 A ATOM 18 C LIG 1 -5.957 0.273 1.111 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -5.971 2.770 1.329 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -5.383 4.024 1.179 0.00 0.00 +0.014 A ATOM 21 I LIG 1 -6.418 5.731 1.754 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.105 4.135 0.644 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.411 2.984 0.262 0.00 0.00 +0.024 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.491 -0.225 -3.162 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 4.254 -0.668 -0.612 0.00 0.00 +0.175 A ATOM 26 C LIG 1 3.248 -0.070 -1.362 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.767 1.130 -1.004 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.692 -0.771 -2.430 0.00 0.00 -0.003 A ATOM 29 C LIG 1 3.231 -2.024 -2.743 0.00 0.00 +0.026 A ATOM 30 C LIG 1 4.255 -2.530 -1.951 0.00 0.00 +0.113 A ATOM 31 N LIG 1 4.758 -1.895 -0.868 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.654 -0.099 0.629 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.486 0.908 0.644 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.820 -0.755 1.932 0.00 0.00 +0.110 S ATOM 35 O LIG 1 2.458 -1.030 1.529 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 4.115 0.072 3.076 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 6.002 -2.163 2.570 0.00 0.00 +0.129 C ATOM 38 N LIG 1 4.617 -2.217 2.090 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 4.521 -2.742 1.217 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8