REMARK Name = BDB020890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.022 -1.758 1.185 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.036 -1.294 0.073 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -1.338 -1.468 0.289 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -2.205 -1.115 -0.845 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -3.591 -1.732 -0.720 0.00 0.00 +0.112 C ATOM 6 C LIG 1 -4.240 -1.370 0.626 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -3.326 -1.873 1.752 0.00 0.00 +0.042 C ATOM 8 C LIG 1 -1.911 -1.313 1.629 0.00 0.00 +0.109 C ATOM 9 O LIG 1 0.464 -0.791 -0.973 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 N LIG 1 -4.512 0.069 0.779 0.00 0.00 -0.296 N ATOM 11 H LIG 1 -3.713 0.686 0.719 0.00 0.00 +0.151 HD ATOM 12 C LIG 1 -5.465 0.511 1.669 0.00 0.00 +0.302 C ATOM 13 N LIG 1 -5.616 1.887 1.705 0.00 0.00 -0.286 N ATOM 14 C LIG 1 -6.639 2.455 2.588 0.00 0.00 +0.110 C ATOM 15 C LIG 1 -7.704 3.207 1.783 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -7.085 4.188 0.796 0.00 0.00 -0.026 C ATOM 17 C LIG 1 -7.782 4.384 -0.536 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -7.835 5.469 0.497 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.571 4.234 0.822 0.00 0.00 +0.026 C ATOM 20 C LIG 1 -4.995 2.817 0.752 0.00 0.00 +0.110 C ATOM 21 O LIG 1 -6.139 -0.267 2.337 0.00 0.00 -0.253 OA ENDBRANCH 6 10 BRANCH 5 22 ATOM 22 C LIG 1 -4.437 -1.425 -1.947 0.00 0.00 +0.220 C ATOM 23 N LIG 1 -5.026 -0.185 -1.971 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -5.141 0.271 -1.073 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -4.518 -2.222 -2.877 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.971 0.184 -3.002 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -7.358 -0.142 -2.534 0.00 0.00 +0.007 A ATOM 28 S LIG 1 -8.370 -1.145 -3.488 0.00 0.00 -0.100 S ATOM 29 C LIG 1 -9.649 -1.045 -2.358 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -9.325 -0.254 -1.279 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -8.007 0.277 -1.386 0.00 0.00 +0.013 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 5 22 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 N LIG 1 2.401 -1.404 0.787 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.358 -0.884 -0.097 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 3.167 -0.681 1.802 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.659 -0.802 1.457 0.00 0.00 +0.019 C ATOM 36 C LIG 1 5.059 0.014 0.224 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.698 1.509 0.361 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.004 2.282 -0.948 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.175 3.140 -0.698 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.085 3.472 0.727 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.597 2.203 1.408 0.00 0.00 +0.023 C ATOM 42 C LIG 1 3.199 1.646 0.713 0.00 0.00 +0.010 C ATOM 43 C LIG 1 2.771 0.800 1.917 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.429 2.456 -1.058 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.653 3.344 -0.953 0.00 0.00 -0.033 A ATOM 46 C LIG 1 9.744 2.962 -0.158 0.00 0.00 +0.005 A ATOM 47 C LIG 1 10.883 3.766 -0.083 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.945 4.957 -0.804 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.868 5.349 -1.597 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.728 4.546 -1.672 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 1 32 BRANCH 1 51 ATOM 51 C LIG 1 0.939 -3.279 1.419 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 1.385 -4.132 0.221 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 1.234 -5.628 0.521 0.00 0.00 +0.017 C BRANCH 53 54 ATOM 54 C LIG 1 1.718 -6.506 -0.632 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 N LIG 1 3.175 -6.416 -0.743 0.00 0.00 -0.195 NA ATOM 56 H LIG 1 3.741 -6.623 0.079 0.00 0.00 +0.148 HD BRANCH 55 58 ATOM 57 C LIG 1 3.561 -8.455 -2.452 0.00 0.00 +0.214 C ATOM 58 S LIG 1 3.928 -6.731 -2.200 0.00 0.00 +0.027 S ATOM 59 O LIG 1 3.264 -5.968 -3.232 0.00 0.00 -0.158 OA ATOM 60 O LIG 1 5.347 -6.613 -1.948 0.00 0.00 -0.158 OA ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 15