REMARK Name = BDB040031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.559 -0.774 0.236 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.969 -0.568 1.508 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.590 -0.325 1.657 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.820 -0.296 0.498 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.646 -0.062 0.331 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.846 -0.146 -1.110 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.358 -0.408 -1.774 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.611 -0.550 -2.956 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.403 -0.500 -0.746 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.755 -0.740 -0.910 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.124 0.023 -1.712 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.262 0.285 -0.923 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.559 0.466 -1.464 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.675 0.356 -2.859 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.568 0.099 -3.664 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.305 -0.063 -3.093 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.835 0.753 -0.522 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.637 1.787 0.632 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.914 2.409 0.314 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.836 1.836 -1.017 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.524 -0.581 -0.180 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.423 -0.857 -1.175 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.158 -0.685 1.164 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.488 -0.525 1.455 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.573 -0.247 0.555 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.603 -0.697 2.801 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.425 -0.962 3.313 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.517 -0.964 2.285 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.968 -0.095 3.008 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.021 -0.992 3.274 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.844 -0.181 4.044 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.387 1.133 3.102 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.049 -1.029 0.122 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 7.271 -0.210 0.840 0.00 0.00 +0.083 C ATOM 35 N LIG 1 5.841 0.085 0.637 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.777 1.290 -0.195 0.00 0.00 +0.085 C ATOM 37 C LIG 1 6.996 2.108 0.217 0.00 0.00 +0.017 C ATOM 38 C LIG 1 7.812 1.192 1.120 0.00 0.00 +0.022 C BRANCH 34 39 ATOM 39 C LIG 1 8.015 -0.899 -0.332 0.00 0.00 +0.178 C BRANCH 39 41 ATOM 40 C LIG 1 9.773 -2.034 0.808 0.00 0.00 +0.194 C ATOM 41 O LIG 1 9.424 -1.010 -0.112 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9