REMARK Name = BDB043907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.626 0.053 0.338 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.188 -0.096 0.080 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.038 -0.861 -0.551 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.672 0.977 0.047 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -0.370 2.119 0.378 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.076 0.614 -0.384 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -2.891 0.163 0.829 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -4.252 -0.444 0.473 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -3.998 -1.663 -0.246 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -4.845 -1.914 -0.661 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -5.192 0.447 -0.377 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -6.393 -0.325 -0.721 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -6.932 -0.747 0.025 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -7.113 -0.088 -1.852 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.757 0.630 -2.771 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.276 -0.768 -1.768 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.240 -0.727 -2.851 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.398 -1.617 -2.376 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.656 -1.327 -4.135 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.772 0.694 -3.072 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.549 1.811 0.257 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -6.412 1.735 1.498 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -7.810 1.700 1.386 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.614 1.610 2.523 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.030 1.558 3.786 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.643 1.602 3.913 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.838 1.694 2.776 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 1.902 0.442 1.811 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.438 -0.584 2.872 0.00 0.00 -0.015 C ATOM 30 C LIG 1 0.883 0.149 4.099 0.00 0.00 +0.007 C ATOM 31 C LIG 1 2.576 -1.504 3.320 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 C LIG 1 2.358 -1.224 -0.148 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 1.917 -1.480 -1.498 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 2.321 -2.339 -1.754 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.883 -1.073 -0.134 0.00 0.00 +0.129 C BRANCH 35 38 ATOM 36 N LIG 1 5.918 -2.446 -0.433 0.00 0.00 -0.304 N ATOM 37 H LIG 1 6.289 -3.255 -0.924 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.565 -2.353 -0.567 0.00 0.00 +0.216 C ATOM 39 O LIG 1 3.940 -3.301 -1.042 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 6.864 -1.366 -0.158 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 C LIG 1 7.343 -0.791 -1.512 0.00 0.00 +0.234 C ATOM 42 N LIG 1 7.959 0.441 -1.415 0.00 0.00 -0.310 N ATOM 43 H LIG 1 7.889 0.955 -0.547 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 7.206 -1.392 -2.575 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 8.264 1.220 -2.596 0.00 0.00 +0.139 C BRANCH 45 46 ATOM 46 C LIG 1 7.205 2.273 -2.801 0.00 0.00 -0.030 A ATOM 47 C LIG 1 5.978 1.937 -3.394 0.00 0.00 +0.005 A ATOM 48 C LIG 1 4.978 2.898 -3.545 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.194 4.204 -3.108 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.407 4.549 -2.516 0.00 0.00 +0.000 A ATOM 51 C LIG 1 7.408 3.588 -2.358 0.00 0.00 +0.005 A ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 52 ATOM 52 C LIG 1 8.074 -1.867 0.649 0.00 0.00 +0.034 C BRANCH 52 54 ATOM 53 C LIG 1 6.941 -3.425 2.349 0.00 0.00 +0.007 C ATOM 54 C LIG 1 7.827 -2.198 2.138 0.00 0.00 -0.015 C ATOM 55 C LIG 1 7.279 -1.006 2.923 0.00 0.00 +0.007 C ENDBRANCH 52 54 ENDBRANCH 40 52 ENDBRANCH 36 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 23