REMARK Name = BDB044697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.945 -0.849 0.309 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.070 -0.120 -0.472 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.360 0.092 -1.422 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.680 -1.166 1.468 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.241 0.329 -0.002 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.720 1.524 -0.865 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.075 2.891 -0.513 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.420 3.020 -0.852 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.689 3.036 -2.356 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.103 4.138 -3.051 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.593 4.071 -2.723 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.838 4.033 -1.213 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.271 -0.852 -0.044 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.752 -2.045 0.567 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.047 -1.778 1.197 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.585 -0.539 0.695 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.808 -1.216 0.036 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -6.092 -0.571 0.555 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.329 -0.684 1.901 0.00 0.00 -0.317 N ATOM 20 H LIG 1 -5.612 -1.060 2.507 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.864 0.016 -0.202 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.476 -0.045 2.527 0.00 0.00 +0.091 C BRANCH 22 23 ATOM 23 C LIG 1 -8.806 -0.677 2.108 0.00 0.00 -0.009 C BRANCH 23 24 ATOM 24 N LIG 1 -10.036 0.010 2.685 0.00 0.00 +0.426 N ATOM 25 C LIG 1 -11.267 -0.791 2.288 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -12.544 -0.071 2.691 0.00 0.00 +0.146 C ATOM 27 O LIG 1 -12.604 1.213 2.054 0.00 0.00 -0.383 OA ATOM 28 C LIG 1 -11.517 2.030 2.510 0.00 0.00 +0.146 C ATOM 29 C LIG 1 -10.183 1.413 2.115 0.00 0.00 +0.000 C ATOM 30 O LIG 1 -9.922 0.053 4.053 0.00 0.00 -0.291 OA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 -4.821 -2.767 0.058 0.00 0.00 -0.005 C ATOM 32 C LIG 1 -5.999 -3.317 -0.755 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -4.807 -3.413 1.442 0.00 0.00 +0.008 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 2.274 -1.198 -0.413 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 3.025 0.073 -0.493 0.00 0.00 -0.295 NA ATOM 36 H LIG 1 3.317 0.350 0.447 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 4.194 0.085 -1.408 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 5.072 1.312 -1.009 0.00 0.00 +0.233 C ATOM 39 N LIG 1 5.986 1.152 0.037 0.00 0.00 -0.300 N ATOM 40 C LIG 1 6.174 -0.064 0.827 0.00 0.00 +0.110 C ATOM 41 C LIG 1 6.602 0.262 2.254 0.00 0.00 +0.050 C ATOM 42 C LIG 1 7.935 1.016 2.274 0.00 0.00 +0.124 C ATOM 43 C LIG 1 8.162 1.838 1.001 0.00 0.00 +0.050 C ATOM 44 C LIG 1 6.854 2.287 0.364 0.00 0.00 +0.110 C ATOM 45 O LIG 1 4.927 2.411 -1.554 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 O LIG 1 9.007 0.069 2.354 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 9.389 -0.236 3.692 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 10.144 0.811 4.291 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 11.397 0.995 3.645 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 3.734 0.226 -2.876 0.00 0.00 +0.063 C BRANCH 50 51 ATOM 51 C LIG 1 4.837 -0.075 -3.870 0.00 0.00 -0.045 A ATOM 52 C LIG 1 5.142 -1.398 -4.216 0.00 0.00 +0.004 A ATOM 53 C LIG 1 6.152 -1.677 -5.137 0.00 0.00 +0.000 A ATOM 54 C LIG 1 6.869 -0.634 -5.721 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.580 0.684 -5.377 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.571 0.963 -4.453 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 C LIG 1 3.035 -2.307 0.342 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 2.336 -3.679 0.325 0.00 0.00 +0.002 C BRANCH 58 60 ATOM 59 C LIG 1 2.344 -4.122 -2.202 0.00 0.00 +0.004 C ATOM 60 C LIG 1 2.759 -4.601 -0.824 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 34 57 ENDBRANCH 1 34 TORSDOF 24