REMARK Name = BDB020659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.357 1.659 -1.863 0.00 0.00 +0.043 A ATOM 2 C LIG 1 2.220 0.222 -2.158 0.00 0.00 -0.017 A ATOM 3 C LIG 1 3.494 -0.524 -2.474 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.969 -0.324 -2.183 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.142 0.547 -1.988 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.013 1.917 -1.768 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.266 2.475 -1.633 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.215 1.431 -1.744 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.498 0.274 -1.980 0.00 0.00 +0.100 A ATOM 10 C LIG 1 1.292 2.465 -1.702 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.665 1.477 -1.644 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -4.371 0.453 -0.997 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.770 0.501 -0.870 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -6.461 1.590 -1.416 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -5.768 2.613 -2.063 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.377 2.559 -2.173 0.00 0.00 +0.008 A BRANCH 13 17 ATOM 17 C LIG 1 -6.509 -0.611 -0.154 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -6.038 -0.817 1.225 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -6.403 0.314 2.106 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -5.946 0.054 3.550 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -6.521 -1.154 4.066 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -6.145 -2.265 3.242 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -6.604 -2.059 1.790 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 11 BRANCH 1 26 ATOM 24 N LIG 1 4.375 1.876 -0.595 0.00 0.00 -0.307 N ATOM 25 H LIG 1 4.041 1.039 -0.134 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.674 2.337 -1.683 0.00 0.00 +0.245 C ATOM 27 O LIG 1 4.059 3.225 -2.431 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 28 C LIG 1 5.759 2.243 -0.407 0.00 0.00 +0.145 C BRANCH 28 35 ATOM 29 C LIG 1 7.693 0.511 4.793 0.00 0.00 +0.063 C ATOM 30 C LIG 1 7.159 1.041 3.498 0.00 0.00 +0.016 A ATOM 31 N LIG 1 7.111 0.170 2.437 0.00 0.00 -0.326 N ATOM 32 H LIG 1 7.416 -0.789 2.553 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 6.633 0.490 1.192 0.00 0.00 +0.254 A ATOM 34 O LIG 1 6.566 -0.350 0.298 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 6.176 1.904 0.990 0.00 0.00 +0.037 A ATOM 36 C LIG 1 6.221 2.754 2.041 0.00 0.00 -0.039 A ATOM 37 C LIG 1 5.774 4.189 2.008 0.00 0.00 +0.044 C ATOM 38 C LIG 1 6.724 2.298 3.330 0.00 0.00 +0.024 A ENDBRANCH 28 35 ENDBRANCH 24 28 ENDBRANCH 1 26 BRANCH 4 39 ATOM 39 C LIG 1 0.723 -1.823 -2.427 0.00 0.00 +0.101 C ATOM 40 C LIG 1 0.237 -2.006 -3.878 0.00 0.00 +0.031 C BRANCH 39 41 ATOM 41 N LIG 1 -0.153 -2.458 -1.410 0.00 0.00 -0.290 NA ATOM 42 C LIG 1 0.451 -2.395 -0.055 0.00 0.00 +0.113 C ATOM 43 C LIG 1 -0.449 -3.061 0.996 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -0.692 -4.434 0.666 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -1.331 -4.516 -0.612 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -0.471 -3.871 -1.712 0.00 0.00 +0.113 C ENDBRANCH 39 41 ENDBRANCH 4 39 TORSDOF 8