REMARK Name = BDB033930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.357 1.447 1.254 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.151 2.473 2.086 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.224 3.264 3.033 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.952 3.785 4.269 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -2.308 4.069 3.953 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -3.063 2.886 3.682 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -2.275 1.831 2.903 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.271 0.671 0.289 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.296 -0.691 0.464 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.783 -1.105 1.234 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.913 1.231 -0.601 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.010 -1.589 -0.452 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.491 -1.703 -0.018 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.176 -0.510 -0.072 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.644 0.331 -0.297 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.022 -2.761 0.306 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.587 -0.367 0.251 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.818 0.060 1.685 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -6.710 1.100 1.980 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -6.908 1.518 3.298 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -6.261 0.865 4.345 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.415 -0.206 4.074 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.432 1.773 1.030 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.562 1.062 -0.203 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -5.199 -0.609 2.755 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.205 0.639 -0.722 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -1.300 -2.946 -0.497 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.793 -3.939 -1.562 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -1.708 -3.433 -3.006 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.055 -2.935 -3.534 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -2.934 -2.457 -4.907 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -2.595 -3.210 -5.505 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -2.235 -1.717 -4.953 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 1.958 2.035 0.560 0.00 0.00 +0.234 C ATOM 35 N LIG 1 0.597 2.121 0.375 0.00 0.00 -0.302 N ATOM 36 H LIG 1 0.219 2.512 -0.481 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.463 1.485 1.537 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 2.798 2.700 -0.549 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 5.087 3.831 -0.439 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.157 2.917 -0.045 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.489 2.242 0.640 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.225 3.764 0.017 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 5.785 5.838 -1.793 0.00 0.00 +0.013 C ATOM 44 C LIG 1 4.651 4.897 -1.425 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 2.756 1.869 -1.841 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 3.305 0.490 -1.695 0.00 0.00 +0.062 A ATOM 47 N LIG 1 2.464 -0.590 -1.548 0.00 0.00 -0.233 NA ATOM 48 C LIG 1 3.257 -1.638 -1.439 0.00 0.00 +0.138 A ATOM 49 N LIG 1 4.595 -1.274 -1.508 0.00 0.00 -0.306 N ATOM 50 C LIG 1 5.652 -2.175 -1.410 0.00 0.00 +0.096 A ATOM 51 C LIG 1 5.401 -3.490 -1.236 0.00 0.00 -0.028 A ATOM 52 C LIG 1 3.993 -3.904 -1.184 0.00 0.00 +0.009 A ATOM 53 C LIG 1 2.979 -3.022 -1.281 0.00 0.00 +0.047 A ATOM 54 C LIG 1 4.624 0.084 -1.688 0.00 0.00 +0.116 A BRANCH 51 55 ATOM 55 C LIG 1 6.447 -4.587 -1.128 0.00 0.00 +0.014 C ATOM 56 C LIG 1 6.640 -5.005 0.334 0.00 0.00 +0.012 C ATOM 57 C LIG 1 7.805 -4.231 -1.745 0.00 0.00 +0.012 C ENDBRANCH 51 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17