REMARK Name = BDB052333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.501 -3.247 -0.183 0.00 0.00 -0.271 N ATOM 2 N LIG 1 -1.671 -2.944 -0.768 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 -2.179 -1.958 -0.011 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -1.319 -1.671 1.095 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.254 -2.534 0.950 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.476 -0.772 2.219 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -0.452 0.130 2.570 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -0.690 0.949 3.669 0.00 0.00 +0.139 A ATOM 9 N LIG 1 0.407 1.742 3.857 0.00 0.00 -0.342 N ATOM 10 H LIG 1 0.475 2.422 4.601 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.368 1.464 2.912 0.00 0.00 +0.032 A ATOM 12 N LIG 1 -1.791 0.992 4.442 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -2.740 0.110 4.058 0.00 0.00 +0.114 A ATOM 14 C LIG 1 0.841 0.483 2.086 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -2.644 -0.770 2.989 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 2.673 2.185 2.900 0.00 0.00 +0.134 C BRANCH 16 17 ATOM 17 N LIG 1 3.700 1.362 2.269 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 3.749 0.465 2.754 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 5.008 2.012 2.314 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 6.093 1.148 1.663 0.00 0.00 +0.030 C BRANCH 20 21 ATOM 21 C LIG 1 5.870 0.955 0.155 0.00 0.00 +0.086 C BRANCH 21 22 ATOM 22 N LIG 1 6.910 0.123 -0.470 0.00 0.00 -0.300 NA ATOM 23 C LIG 1 8.254 0.734 -0.410 0.00 0.00 +0.100 C ATOM 24 C LIG 1 9.254 0.261 -1.501 0.00 0.00 +0.099 C ATOM 25 N LIG 1 8.962 -1.093 -1.984 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 9.953 -1.557 -2.946 0.00 0.00 +0.105 C ATOM 27 C LIG 1 7.596 -1.154 -2.539 0.00 0.00 +0.099 C ATOM 28 C LIG 1 6.567 -0.206 -1.863 0.00 0.00 +0.100 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 29 ATOM 29 C LIG 1 -3.452 -1.330 -0.357 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -3.576 0.063 -0.399 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -4.801 0.653 -0.726 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.922 -0.137 -1.012 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -5.800 -1.526 -0.962 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -4.571 -2.119 -0.648 0.00 0.00 +0.012 A BRANCH 32 35 ATOM 35 N LIG 1 -7.120 0.536 -1.323 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -7.055 1.538 -1.423 0.00 0.00 +0.156 HD ATOM 37 C LIG 1 -8.296 -0.002 -1.769 0.00 0.00 +0.308 C ATOM 38 N LIG 1 -9.344 0.868 -1.919 0.00 0.00 -0.269 N ATOM 39 H LIG 1 -10.075 0.456 -2.489 0.00 0.00 +0.156 HD ATOM 40 O LIG 1 -8.475 -1.171 -2.107 0.00 0.00 -0.252 OA BRANCH 38 41 ATOM 41 C LIG 1 -9.608 2.143 -1.384 0.00 0.00 +0.035 A ATOM 42 C LIG 1 -10.635 2.881 -1.987 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -10.959 4.159 -1.524 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -10.273 4.702 -0.440 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -9.276 3.961 0.190 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -8.952 2.680 -0.272 0.00 0.00 +0.023 A ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 3 29 BRANCH 1 48 ATOM 47 C LIG 1 1.292 -3.705 -1.808 0.00 0.00 +0.029 C ATOM 48 C LIG 1 0.348 -4.271 -0.761 0.00 0.00 +0.140 C ENDBRANCH 1 48 TORSDOF 11