REMARK Name = BDB022660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.377 -1.039 -1.267 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.972 -0.389 -1.932 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -5.278 -2.047 1.048 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -4.691 -1.008 0.354 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -3.469 -1.467 -0.059 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.616 -0.641 -0.812 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -3.026 0.567 -1.097 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -4.257 0.991 -0.644 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -3.214 -2.745 0.309 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -5.082 0.253 0.049 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -4.315 -3.087 0.984 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -6.517 -2.317 3.211 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -6.624 -2.058 1.706 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -7.562 -3.074 1.053 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -4.565 2.275 -0.991 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.948 2.618 -1.717 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.921 2.805 -0.981 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.969 4.093 -1.800 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.375 4.686 -1.793 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.127 4.346 -0.628 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.321 4.272 0.542 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.388 3.071 0.456 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.913 -2.403 -1.381 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 0.401 -2.416 -2.129 0.00 0.00 -0.029 A ATOM 25 C LIG 1 1.592 -2.053 -1.476 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.817 -2.033 -2.157 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.840 -2.376 -3.508 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.661 -2.730 -4.171 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.446 -2.745 -3.488 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 3.958 -1.655 -1.417 0.00 0.00 -0.282 N ATOM 31 H LIG 1 3.792 -1.428 -0.446 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 5.259 -1.567 -1.870 0.00 0.00 +0.241 C ATOM 33 O LIG 1 5.671 -1.807 -2.998 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 6.188 -1.121 -0.793 0.00 0.00 +0.064 C ATOM 35 C LIG 1 7.508 -1.022 -1.023 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 8.557 -0.588 -0.037 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 8.034 0.029 1.186 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 8.987 -0.119 2.306 0.00 0.00 +0.121 C ATOM 39 C LIG 1 8.798 0.908 3.429 0.00 0.00 +0.180 C ATOM 40 F LIG 1 7.539 0.779 3.942 0.00 0.00 -0.244 F ATOM 41 C LIG 1 8.963 2.334 2.913 0.00 0.00 +0.039 C ATOM 42 C LIG 1 8.616 2.462 1.428 0.00 0.00 +0.018 C ATOM 43 C LIG 1 7.590 1.419 0.987 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10