REMARK Name = BDB003959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.986 -2.116 -2.148 0.00 0.00 -0.332 N ATOM 2 C LIG 1 -2.538 -0.861 -2.216 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -3.666 -0.826 -1.390 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -4.409 0.389 -1.295 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.867 1.452 -2.047 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.733 1.284 -2.830 0.00 0.00 +0.115 A ATOM 7 C LIG 1 -3.749 -2.131 -0.806 0.00 0.00 +0.031 A ATOM 8 N LIG 1 -2.035 0.144 -2.957 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 -2.719 -2.902 -1.299 0.00 0.00 +0.088 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -5.547 0.571 -0.523 0.00 0.00 -0.328 N ATOM 11 C LIG 1 -6.274 1.840 -0.448 0.00 0.00 +0.121 C ATOM 12 C LIG 1 -7.416 1.571 0.565 0.00 0.00 +0.064 C ATOM 13 C LIG 1 -8.575 2.506 0.248 0.00 0.00 +0.227 C ATOM 14 O LIG 1 -8.434 3.553 -0.381 0.00 0.00 -0.275 OA ATOM 15 N LIG 1 -9.824 2.157 0.705 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -10.523 2.750 0.271 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -10.187 2.036 2.022 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -11.294 2.442 2.376 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -9.225 1.424 3.009 0.00 0.00 +0.096 C ATOM 20 C LIG 1 -7.907 2.172 3.064 0.00 0.00 +0.010 C ATOM 21 C LIG 1 -6.895 1.725 2.011 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -7.748 0.111 0.197 0.00 0.00 +0.036 C ATOM 23 C LIG 1 -6.396 -0.538 -0.108 0.00 0.00 +0.106 C ENDBRANCH 4 10 BRANCH 1 24 ATOM 24 C LIG 1 -0.814 -2.558 -2.881 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 0.460 -2.621 -2.033 0.00 0.00 +0.022 C BRANCH 25 26 ATOM 26 C LIG 1 0.960 -1.240 -1.600 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 2.231 -1.294 -0.746 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 3.462 -1.781 -1.514 0.00 0.00 +0.000 C BRANCH 28 29 ATOM 29 C LIG 1 4.722 -1.699 -0.648 0.00 0.00 +0.002 C BRANCH 29 30 ATOM 30 C LIG 1 5.955 -2.185 -1.416 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 7.221 -2.154 -0.564 0.00 0.00 +0.107 C BRANCH 31 33 ATOM 32 C LIG 1 8.487 -0.547 0.791 0.00 0.00 +0.401 C ATOM 33 N LIG 1 7.621 -0.808 -0.229 0.00 0.00 -0.281 N ATOM 34 H LIG 1 7.544 -0.069 -0.913 0.00 0.00 +0.152 HD ATOM 35 O LIG 1 8.882 -1.366 1.604 0.00 0.00 -0.226 OA BRANCH 32 36 ATOM 36 O LIG 1 8.839 0.757 0.731 0.00 0.00 -0.445 OA BRANCH 36 38 ATOM 37 C LIG 1 9.893 2.797 1.300 0.00 0.00 +0.055 C ATOM 38 C LIG 1 9.758 1.320 1.702 0.00 0.00 +0.107 C ATOM 39 C LIG 1 11.139 0.662 1.609 0.00 0.00 +0.055 C ATOM 40 C LIG 1 9.184 1.250 3.121 0.00 0.00 +0.055 C ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12