REMARK Name = BDB053605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 0.068 1.930 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.117 -0.748 1.504 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.079 0.122 1.090 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.227 -0.658 0.615 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.113 -0.036 -0.259 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.986 1.153 -0.562 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.325 -2.045 1.071 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.779 -2.200 2.481 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.320 -1.759 2.594 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.295 -0.850 -0.785 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.438 -0.845 0.250 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.672 -0.334 -0.490 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.124 0.545 -1.625 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.892 -0.247 -2.071 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.769 1.893 -1.167 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.862 1.869 -0.684 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 5.577 2.471 -1.986 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 7.372 -1.451 -1.044 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 7.857 -1.871 -0.312 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.575 -0.907 2.160 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -3.163 -1.651 1.113 0.00 0.00 +0.134 A ATOM 22 C LIG 1 -4.188 -2.575 1.368 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -4.683 -2.738 2.658 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.146 -1.992 3.700 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -3.103 -1.094 3.455 0.00 0.00 +0.010 A BRANCH 21 26 ATOM 26 O LIG 1 -2.654 -1.515 -0.163 0.00 0.00 -0.455 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.541 -1.382 -1.211 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -3.244 -2.069 -2.399 0.00 0.00 -0.008 A ATOM 29 C LIG 1 -2.035 -2.953 -2.496 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -4.109 -1.932 -3.494 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -5.233 -1.108 -3.412 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.502 -0.406 -2.239 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.653 -0.535 -1.141 0.00 0.00 +0.046 A ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.115 0.727 3.179 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -0.338 1.296 3.070 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.830 1.158 0.899 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -1.275 2.576 1.111 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -1.690 3.503 -0.033 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -1.139 4.914 0.159 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -0.939 5.706 -2.075 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -1.634 5.805 -0.839 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13