REMARK Name = BDB004165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.656 0.278 -1.858 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.055 1.725 -2.170 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 1.239 2.643 -0.956 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 2.275 2.179 0.068 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 5 C LIG 1 4.729 2.030 0.255 0.00 0.00 +0.215 C ATOM 6 N LIG 1 3.586 1.996 -0.521 0.00 0.00 -0.315 N ATOM 7 H LIG 1 3.637 1.414 -1.348 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 4.748 2.395 1.426 0.00 0.00 -0.276 OA BRANCH 5 9 ATOM 9 C LIG 1 5.982 1.665 -0.515 0.00 0.00 +0.130 C BRANCH 9 17 ATOM 10 C LIG 1 11.386 0.265 4.966 0.00 0.00 +0.052 C ATOM 11 C LIG 1 10.484 0.129 3.780 0.00 0.00 -0.008 A ATOM 12 C LIG 1 10.557 0.788 2.560 0.00 0.00 -0.029 A ATOM 13 C LIG 1 11.592 1.828 2.244 0.00 0.00 +0.045 C ATOM 14 C LIG 1 9.518 0.334 1.644 0.00 0.00 +0.035 A ATOM 15 C LIG 1 9.407 0.677 0.215 0.00 0.00 +0.076 C ATOM 16 N LIG 1 8.300 1.007 -0.358 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 7.048 1.069 0.407 0.00 0.00 +0.183 C ATOM 18 C LIG 1 6.670 -0.306 0.864 0.00 0.00 +0.163 A ATOM 19 N LIG 1 7.422 -0.986 1.808 0.00 0.00 -0.275 N ATOM 20 C LIG 1 6.661 -2.115 2.088 0.00 0.00 +0.135 A ATOM 21 C LIG 1 7.013 -3.204 3.029 0.00 0.00 +0.088 C ATOM 22 N LIG 1 5.592 -2.129 1.313 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 5.601 -1.004 0.542 0.00 0.00 -0.132 NA ATOM 24 C LIG 1 8.645 -0.518 2.303 0.00 0.00 +0.097 A ATOM 25 S LIG 1 9.154 -0.936 3.855 0.00 0.00 -0.075 S BRANCH 15 26 ATOM 26 C LIG 1 10.636 0.593 -0.635 0.00 0.00 +0.001 A ATOM 27 C LIG 1 11.633 -0.362 -0.385 0.00 0.00 +0.011 A ATOM 28 C LIG 1 12.765 -0.422 -1.203 0.00 0.00 +0.020 A ATOM 29 C LIG 1 12.896 0.457 -2.278 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 14.292 0.379 -3.277 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 11.900 1.394 -2.549 0.00 0.00 +0.020 A ATOM 32 C LIG 1 10.768 1.458 -1.732 0.00 0.00 +0.011 A ENDBRANCH 15 26 ENDBRANCH 9 17 ENDBRANCH 5 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -0.754 0.164 -1.279 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -1.176 -1.271 -0.942 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -1.078 -2.294 -2.079 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 -1.902 -1.973 -3.325 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 -3.327 -2.088 -3.094 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -3.694 -2.994 -2.836 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.156 -0.994 -3.003 0.00 0.00 +0.261 C ATOM 40 O LIG 1 -3.749 0.160 -3.077 0.00 0.00 -0.269 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.547 -1.314 -2.765 0.00 0.00 +0.106 A ATOM 42 N LIG 1 -6.307 -2.279 -3.393 0.00 0.00 -0.324 N ATOM 43 C LIG 1 -5.886 -3.117 -4.495 0.00 0.00 +0.151 C ATOM 44 C LIG 1 -7.584 -2.279 -2.885 0.00 0.00 +0.146 A ATOM 45 C LIG 1 -7.695 -1.252 -1.955 0.00 0.00 +0.059 A ATOM 46 C LIG 1 -8.958 -1.063 -1.344 0.00 0.00 +0.134 A ATOM 47 N LIG 1 -9.952 -1.919 -1.722 0.00 0.00 -0.220 NA ATOM 48 C LIG 1 -9.703 -2.876 -2.630 0.00 0.00 +0.225 A ATOM 49 N LIG 1 -8.553 -3.130 -3.262 0.00 0.00 -0.218 NA ATOM 50 C LIG 1 -6.405 -0.649 -1.900 0.00 0.00 +0.046 A BRANCH 46 51 ATOM 51 N LIG 1 -9.277 -0.089 -0.427 0.00 0.00 -0.314 N ATOM 52 C LIG 1 -10.554 -0.149 0.278 0.00 0.00 +0.122 C ATOM 53 C LIG 1 -10.396 0.799 1.488 0.00 0.00 +0.064 C ATOM 54 C LIG 1 -9.959 -0.020 2.709 0.00 0.00 +0.227 C ATOM 55 O LIG 1 -8.782 -0.189 3.021 0.00 0.00 -0.275 OA ATOM 56 N LIG 1 -10.937 -0.669 3.409 0.00 0.00 -0.256 N ATOM 57 H LIG 1 -10.451 -1.411 3.913 0.00 0.00 +0.157 HD ATOM 58 C LIG 1 -11.508 0.028 4.438 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -11.362 -0.369 5.592 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -12.381 1.219 4.118 0.00 0.00 +0.096 C ATOM 61 C LIG 1 -11.804 2.205 3.112 0.00 0.00 +0.010 C ATOM 62 C LIG 1 -11.699 1.584 1.723 0.00 0.00 +0.018 C ATOM 63 C LIG 1 -9.252 1.731 1.039 0.00 0.00 +0.036 C ATOM 64 C LIG 1 -8.348 0.840 0.184 0.00 0.00 +0.107 C ENDBRANCH 46 51 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14