REMARK Name = BDB022724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.785 0.817 -0.188 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.898 1.794 -0.446 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.011 0.212 -0.000 0.00 0.00 +0.227 A ATOM 4 N LIG 1 -2.145 -1.186 0.094 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.382 -1.758 0.255 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.171 -3.122 0.294 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -1.768 -3.256 0.126 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.490 -0.978 0.333 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -4.300 0.301 0.214 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.141 -2.084 -0.003 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.096 0.940 0.033 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.197 -4.202 0.459 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.277 -5.097 -0.779 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.939 -5.040 1.712 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -5.311 1.201 0.257 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.660 0.713 0.432 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -7.493 1.853 1.017 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -7.700 2.979 0.004 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -8.314 2.466 -1.230 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -8.562 3.563 -2.167 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -7.457 1.447 -1.853 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -7.243 0.264 -0.908 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 2.712 1.154 1.017 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.553 1.251 0.234 0.00 0.00 +0.036 A ATOM 25 C LIG 1 0.339 0.695 0.665 0.00 0.00 +0.034 A ATOM 26 C LIG 1 0.312 0.043 1.904 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.460 -0.042 2.698 0.00 0.00 +0.003 A ATOM 28 C LIG 1 2.660 0.516 2.259 0.00 0.00 +0.013 A BRANCH 23 31 ATOM 29 N LIG 1 5.145 1.168 0.900 0.00 0.00 -0.308 N ATOM 30 H LIG 1 5.088 0.237 1.293 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 3.965 1.765 0.499 0.00 0.00 +0.244 C ATOM 32 O LIG 1 3.914 2.721 -0.265 0.00 0.00 -0.270 OA BRANCH 29 37 ATOM 33 C LIG 1 9.904 -0.713 -0.867 0.00 0.00 +0.239 C ATOM 34 N LIG 1 8.837 0.096 -0.513 0.00 0.00 -0.298 N ATOM 35 C LIG 1 8.086 0.939 -1.449 0.00 0.00 +0.110 C ATOM 36 C LIG 1 6.614 1.025 -1.069 0.00 0.00 +0.041 C ATOM 37 C LIG 1 6.428 1.592 0.346 0.00 0.00 +0.076 C ATOM 38 C LIG 1 7.580 1.221 1.291 0.00 0.00 +0.041 C ATOM 39 C LIG 1 8.304 -0.040 0.840 0.00 0.00 +0.110 C ATOM 40 O LIG 1 10.347 -1.605 -0.148 0.00 0.00 -0.271 OA BRANCH 33 42 ATOM 41 C LIG 1 11.049 0.666 -2.571 0.00 0.00 +0.013 C ATOM 42 C LIG 1 10.527 -0.510 -2.198 0.00 0.00 +0.060 C ENDBRANCH 33 42 ENDBRANCH 29 37 ENDBRANCH 23 31 ENDBRANCH 1 25 TORSDOF 8