REMARK Name = BDB043281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.874 -0.887 0.434 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.447 -1.203 -0.307 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.049 -1.221 -1.239 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.614 -1.110 0.788 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.015 -1.204 1.943 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.893 -1.069 -0.231 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.632 -2.367 0.158 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.338 -3.714 -0.531 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.484 -3.721 -2.059 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.896 -4.979 -2.718 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.781 -6.156 -1.758 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.928 -5.818 -0.534 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.001 -4.340 -0.127 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.453 -0.373 -1.509 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.504 -0.410 -2.588 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 1.843 0.289 -2.409 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.892 1.082 -1.266 0.00 0.00 +0.129 C BRANCH 17 19 ATOM 18 O LIG 1 1.576 1.637 -0.905 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 2.756 1.981 -0.814 0.00 0.00 +0.216 C ATOM 20 N LIG 1 3.052 3.223 -0.340 0.00 0.00 -0.314 N ATOM 21 H LIG 1 2.227 3.761 -0.094 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 4.303 3.951 -0.479 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 5.297 3.697 0.672 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 6.523 4.497 0.559 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 7.279 4.474 1.831 0.00 0.00 +0.112 C ATOM 26 C LIG 1 8.740 4.912 1.633 0.00 0.00 +0.175 C ATOM 27 O LIG 1 9.476 4.029 0.772 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 8.648 3.320 -0.154 0.00 0.00 +0.175 C ATOM 29 C LIG 1 7.398 4.114 -0.571 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -0.929 0.278 -0.480 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -0.057 0.817 -0.558 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.001 1.082 -0.739 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -1.813 2.227 -1.154 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.428 0.564 -0.554 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -4.196 1.567 0.247 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -3.942 2.510 -0.068 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -3.936 1.476 1.897 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -2.919 2.444 2.213 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -3.807 0.081 2.255 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -5.414 2.022 2.433 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -5.682 3.479 2.368 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -7.125 3.756 2.809 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -8.106 3.148 1.957 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -7.642 1.950 1.321 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -6.607 1.177 2.147 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -4.072 0.384 -1.938 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -5.431 -0.277 -1.865 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -5.550 -1.640 -1.553 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -6.807 -2.240 -1.467 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -7.958 -1.486 -1.690 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.850 -0.133 -2.006 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.594 0.472 -2.091 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -1.472 -2.156 -0.200 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -2.218 -3.045 0.743 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -3.124 -2.614 1.684 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -3.365 -1.654 1.933 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -3.673 -3.720 2.266 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -3.159 -4.826 1.784 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -2.244 -4.423 0.849 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 20