REMARK Name = BDB038713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.060 -1.204 0.445 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.388 -1.355 1.742 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.666 -1.209 2.163 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.665 -0.874 1.251 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.359 -0.700 -0.102 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.032 -0.901 -0.499 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.877 -1.844 -0.437 0.00 0.00 -0.030 A ATOM 8 C LIG 1 2.865 -1.912 0.533 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.564 -1.650 0.135 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.335 -1.649 0.938 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.708 -1.337 0.066 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.234 -1.106 -1.291 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.359 -1.895 2.130 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.229 -1.333 -1.173 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.212 -1.271 -2.132 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.904 -0.978 -3.400 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.536 -1.526 -1.773 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.318 -2.125 -0.063 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 19 C LIG 1 7.611 -1.481 -0.333 0.00 0.00 +0.105 C ATOM 20 N LIG 1 6.224 -1.001 -0.380 0.00 0.00 -0.298 NA BRANCH 20 21 ATOM 21 C LIG 1 6.019 0.122 0.576 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 6.596 1.445 0.029 0.00 0.00 +0.079 C ATOM 23 C LIG 1 8.079 1.764 0.388 0.00 0.00 +0.036 C ATOM 24 C LIG 1 7.644 3.216 0.656 0.00 0.00 +0.006 C ATOM 25 C LIG 1 6.219 2.686 0.889 0.00 0.00 +0.036 C BRANCH 22 26 ATOM 26 O LIG 1 6.272 1.567 -1.381 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 6.256 0.636 -1.683 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -5.400 -0.298 -1.073 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.264 0.828 -1.924 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.270 1.133 -2.858 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -7.426 0.353 -2.944 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -7.577 -0.747 -2.099 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -6.575 -1.069 -1.180 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -4.081 1.686 -1.902 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.715 2.550 -0.900 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.423 2.863 0.311 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -2.520 3.085 -1.275 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.170 2.600 -2.442 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.157 1.733 -2.844 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -8.449 0.680 -3.893 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.287 0.946 -4.650 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 3 42 ATOM 42 C LIG 1 -3.917 -1.413 3.644 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -5.192 -2.032 4.163 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.914 -0.576 4.409 0.00 0.00 +0.010 C ENDBRANCH 3 42 TORSDOF 10