REMARK Name = BDB025134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.958 -1.054 0.233 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.941 -1.149 -0.732 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.268 -1.565 -2.118 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.654 -3.054 -2.176 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.146 -1.345 -3.146 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.420 -0.046 -2.878 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.834 -0.136 -1.500 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.539 0.345 -1.211 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.622 0.911 -2.058 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.457 1.152 -1.335 0.00 0.00 +0.133 A ATOM 11 N LIG 1 -0.221 0.850 -0.003 0.00 0.00 -0.323 N ATOM 12 C LIG 1 1.036 0.279 0.082 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.774 -0.274 1.131 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.061 -0.745 0.838 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.609 -0.679 -0.451 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.824 -0.688 1.396 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.121 1.116 1.116 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.518 2.042 2.184 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.556 2.464 3.235 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.655 1.415 3.496 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.143 0.004 3.189 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.708 -0.168 1.730 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.923 1.721 2.717 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.114 2.665 1.969 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.896 0.815 2.929 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.630 1.110 2.352 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.261 -1.270 0.662 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.187 -1.381 -0.273 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.718 1.736 -1.896 0.00 0.00 +0.217 C BRANCH 29 30 ATOM 30 N LIG 1 -2.911 0.929 -1.650 0.00 0.00 -0.264 N ATOM 31 N LIG 1 -2.942 -0.390 -1.941 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -4.183 -0.765 -1.621 0.00 0.00 +0.138 A ATOM 33 C LIG 1 -4.940 0.303 -1.119 0.00 0.00 -0.007 A ATOM 34 C LIG 1 -4.105 1.391 -1.154 0.00 0.00 +0.112 A BRANCH 33 35 ATOM 35 C LIG 1 -6.404 0.314 -0.637 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -6.843 -0.690 0.394 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -7.346 -0.796 -1.016 0.00 0.00 +0.009 C ENDBRANCH 33 35 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7