REMARK Name = BDB052121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.101 0.514 -1.921 0.00 0.00 +0.237 C ATOM 2 N LIG 1 1.119 1.479 -1.948 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.497 2.189 -0.824 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.026 3.495 -1.476 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -0.370 3.078 -2.893 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.576 1.929 -3.221 0.00 0.00 +0.108 C ATOM 7 O LIG 1 2.425 -0.105 -2.942 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.668 1.384 -0.271 0.00 0.00 +0.101 A ATOM 9 S LIG 1 -0.489 0.458 1.163 0.00 0.00 -0.061 S ATOM 10 C LIG 1 -2.100 -0.092 1.035 0.00 0.00 +0.090 A ATOM 11 C LIG 1 -2.700 0.516 -0.054 0.00 0.00 +0.095 A ATOM 12 N LIG 1 -1.872 1.340 -0.806 0.00 0.00 -0.241 NA BRANCH 11 13 ATOM 13 C LIG 1 -4.074 0.281 -0.482 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.206 0.722 0.266 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -6.500 0.398 -0.220 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -7.643 0.795 0.497 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -7.533 1.518 1.683 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.276 1.863 2.165 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.641 -0.317 -1.420 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.525 -0.711 -2.158 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.129 1.475 1.464 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -4.248 -0.413 -1.691 0.00 0.00 +0.011 A ENDBRANCH 11 13 BRANCH 10 23 ATOM 23 C LIG 1 -2.683 -1.029 1.939 0.00 0.00 -0.055 C ATOM 24 C LIG 1 -3.188 -1.812 2.697 0.00 0.00 -0.068 C BRANCH 24 25 ATOM 25 C LIG 1 -3.819 -2.755 3.623 0.00 0.00 +0.248 C BRANCH 25 26 ATOM 26 O LIG 1 -4.956 -3.389 3.029 0.00 0.00 -0.371 OA ATOM 27 C LIG 1 -6.095 -2.536 2.975 0.00 0.00 +0.195 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 10 23 ENDBRANCH 3 8 BRANCH 1 28 ATOM 28 C LIG 1 2.888 0.290 -0.611 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 3.952 1.395 -0.429 0.00 0.00 +0.023 C ATOM 30 C LIG 1 4.467 1.465 1.019 0.00 0.00 +0.034 C ATOM 31 C LIG 1 5.785 2.231 1.132 0.00 0.00 +0.160 C ATOM 32 O LIG 1 5.932 3.135 0.044 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 6.109 2.457 -1.202 0.00 0.00 +0.160 C ATOM 34 C LIG 1 5.148 1.280 -1.383 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 3.457 -1.922 0.380 0.00 0.00 +0.230 C ATOM 36 N LIG 1 3.477 -1.045 -0.678 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.672 -1.396 -1.612 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 2.998 -1.625 1.481 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 4.069 -3.307 0.069 0.00 0.00 +0.137 C ATOM 40 C LIG 1 3.010 -4.175 -0.612 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 5.741 -3.367 1.833 0.00 0.00 +0.101 C ATOM 42 N LIG 1 4.520 -3.972 1.311 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 3.779 -3.843 2.007 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 10