REMARK Name = BDB043010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.957 1.844 -1.425 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -0.563 1.738 -1.474 0.00 0.00 +0.188 A ATOM 3 N LIG 1 0.161 2.871 -1.640 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 -0.509 4.038 -1.717 0.00 0.00 +0.151 A ATOM 5 C LIG 1 0.281 5.290 -1.925 0.00 0.00 +0.090 C ATOM 6 N LIG 1 -1.852 4.155 -1.653 0.00 0.00 -0.131 NA ATOM 7 N LIG 1 -2.592 3.040 -1.489 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 0.150 0.561 -1.404 0.00 0.00 -0.310 N ATOM 9 C LIG 1 1.604 0.604 -1.237 0.00 0.00 +0.116 C ATOM 10 C LIG 1 1.967 -0.789 -0.728 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.342 -0.878 0.780 0.00 0.00 +0.094 C ATOM 12 N LIG 1 3.406 -1.824 0.397 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 3.414 -1.288 -0.974 0.00 0.00 +0.094 C ATOM 14 C LIG 1 0.813 -1.685 -1.169 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.393 -0.752 -1.063 0.00 0.00 +0.107 C BRANCH 12 16 ATOM 16 C LIG 1 4.644 -1.701 1.188 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 5.279 -3.135 1.237 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.855 -3.612 -0.099 0.00 0.00 +0.009 C ATOM 19 C LIG 1 6.349 -3.266 2.329 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 5.693 -0.610 0.825 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.236 0.835 1.069 0.00 0.00 +0.016 C BRANCH 21 22 ATOM 22 C LIG 1 6.371 1.857 0.951 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 6.915 1.952 -0.397 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 7.346 1.069 -0.665 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 6.163 2.117 -1.065 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 O LIG 1 -2.731 0.724 -1.210 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 -4.877 -0.264 -1.362 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -3.891 0.557 -1.931 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -4.099 1.076 -3.216 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -5.285 0.794 -3.900 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -6.245 -0.028 -3.317 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -7.368 -0.308 -3.989 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.049 -0.575 -2.057 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 -5.247 -0.375 1.090 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -4.638 -0.904 -0.056 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -3.907 -1.892 -0.057 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.052 -1.111 2.357 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -4.771 -0.209 3.559 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.239 -2.039 2.630 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 -5.436 2.112 1.157 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -6.161 0.778 1.070 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 12