REMARK Name = BDB043897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 -2.787 -0.658 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.181 -2.820 -0.134 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -2.313 -2.614 0.849 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.298 -2.877 -0.937 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -3.234 -2.931 -2.159 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.598 -2.901 -0.155 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 -5.780 -2.464 -1.022 0.00 0.00 +0.011 C BRANCH 7 8 ATOM 8 C LIG 1 -7.039 -2.151 -0.203 0.00 0.00 +0.023 C BRANCH 8 9 ATOM 9 C LIG 1 -7.330 -0.667 0.123 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 N LIG 1 -6.468 -0.115 1.163 0.00 0.00 -0.278 N ATOM 11 H LIG 1 -6.908 0.244 2.001 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -5.201 0.347 0.990 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -4.523 0.209 -0.014 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -4.823 0.987 2.122 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.500 1.569 2.230 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -2.415 0.494 2.116 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -3.301 2.699 1.212 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.447 2.169 3.643 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -7.457 0.224 -1.135 0.00 0.00 +0.057 C BRANCH 19 20 ATOM 20 C LIG 1 -8.000 1.605 -0.836 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -9.353 1.794 -0.526 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -9.841 3.072 -0.245 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.983 4.172 -0.275 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.636 3.994 -0.583 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.146 2.718 -0.862 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -0.293 -1.315 -0.692 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 O LIG 1 -1.180 -0.465 -1.443 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -2.062 -0.878 -1.452 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 1.086 -1.164 -1.346 0.00 0.00 +0.129 C BRANCH 29 32 ATOM 30 N LIG 1 3.056 0.220 -1.119 0.00 0.00 -0.304 N ATOM 31 H LIG 1 2.999 0.314 -2.130 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.046 -0.420 -0.440 0.00 0.00 +0.216 C ATOM 33 O LIG 1 1.970 -0.427 0.785 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 3.995 1.111 -0.451 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 4.546 2.102 -1.494 0.00 0.00 +0.234 C ATOM 36 N LIG 1 5.244 3.164 -0.970 0.00 0.00 -0.310 N ATOM 37 H LIG 1 5.293 3.300 0.033 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.384 1.939 -2.703 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 5.807 4.180 -1.826 0.00 0.00 +0.139 C BRANCH 39 40 ATOM 40 C LIG 1 6.465 5.256 -1.005 0.00 0.00 -0.030 A ATOM 41 C LIG 1 7.842 5.212 -0.735 0.00 0.00 +0.010 A ATOM 42 C LIG 1 8.452 6.194 0.060 0.00 0.00 -0.033 A ATOM 43 C LIG 1 7.661 7.223 0.592 0.00 0.00 +0.005 A ATOM 44 C LIG 1 6.290 7.268 0.339 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.693 6.289 -0.454 0.00 0.00 +0.005 A BRANCH 42 46 ATOM 46 C LIG 1 9.933 6.150 0.342 0.00 0.00 +0.113 C BRANCH 46 47 ATOM 47 N LIG 1 10.200 5.964 1.762 0.00 0.00 -0.326 NA ATOM 48 H LIG 1 9.755 5.098 2.069 0.00 0.00 +0.119 HD ATOM 49 H LIG 1 11.200 5.839 1.902 0.00 0.00 +0.119 HD ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 5.112 0.371 0.305 0.00 0.00 +0.034 C BRANCH 50 52 ATOM 51 C LIG 1 7.320 -0.822 0.369 0.00 0.00 +0.007 C ATOM 52 C LIG 1 6.221 -0.278 -0.552 0.00 0.00 -0.015 C ATOM 53 C LIG 1 5.710 -1.403 -1.451 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 34 50 ENDBRANCH 30 34 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 1 54 ATOM 54 C LIG 1 0.088 -3.695 0.224 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 0.013 -5.199 -0.135 0.00 0.00 -0.009 C ATOM 56 C LIG 1 1.049 -5.990 0.677 0.00 0.00 +0.003 C ATOM 57 C LIG 1 1.134 -7.455 0.239 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -0.167 -7.989 -0.360 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -1.385 -7.326 0.265 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -1.388 -5.808 0.058 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 24