REMARK Name = BDB035607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.116 -0.252 0.824 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.078 -0.414 1.534 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.306 -0.441 2.730 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.149 -0.569 0.542 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.503 -0.751 0.757 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.334 -0.874 -0.364 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.771 -0.797 -1.662 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.390 -0.611 -1.863 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.591 -0.500 -0.729 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.114 -0.298 -0.616 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.841 0.255 1.054 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.535 0.074 0.544 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.412 -0.062 1.378 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.624 -0.008 2.758 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.906 0.173 3.286 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.007 0.300 2.442 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.000 0.360 0.057 0.00 0.00 +0.090 C BRANCH 17 20 ATOM 18 C LIG 1 -5.553 -2.561 1.248 0.00 0.00 +0.151 C ATOM 19 N LIG 1 -5.445 -2.183 -0.135 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -5.203 -0.945 -0.678 0.00 0.00 +0.141 A ATOM 21 N LIG 1 -5.154 -1.076 -1.993 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -5.371 -2.392 -2.309 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 -5.542 -3.045 -1.186 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 -6.343 0.938 0.602 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -7.463 1.042 -0.447 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -7.155 2.312 -1.228 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -6.419 3.225 -0.251 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -6.224 2.412 1.027 0.00 0.00 +0.004 C ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.794 -0.531 -3.243 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.143 0.646 -3.453 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.707 -0.642 -4.245 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.873 -1.509 -3.460 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.828 -1.056 -0.197 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 6.530 0.177 -0.554 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 6.091 0.950 -0.051 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.983 0.073 -0.338 0.00 0.00 +0.017 C ATOM 37 C LIG 1 8.307 0.163 1.180 0.00 0.00 +0.022 C ATOM 38 C LIG 1 9.370 1.225 0.829 0.00 0.00 +0.004 C ATOM 39 C LIG 1 8.569 1.513 -0.460 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.684 -0.976 -1.182 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8