REMARK Name = BDB031959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.445 -0.812 2.496 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.320 -1.995 2.066 0.00 0.00 +0.041 C BRANCH 2 3 ATOM 3 C LIG 1 -2.499 -1.623 1.168 0.00 0.00 +0.229 C BRANCH 3 4 ATOM 4 O LIG 1 -3.374 -0.751 1.884 0.00 0.00 -0.492 OA BRANCH 4 8 ATOM 5 C LIG 1 -7.181 0.045 0.365 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -6.854 0.273 1.706 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -5.563 0.003 2.168 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.590 -0.507 1.306 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -4.906 -0.710 -0.037 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -6.194 -0.431 -0.506 0.00 0.00 +0.012 A BRANCH 5 12 ATOM 11 C LIG 1 -9.448 -0.725 -0.253 0.00 0.00 -0.029 C ATOM 12 C LIG 1 -8.559 0.299 -0.129 0.00 0.00 -0.007 C BRANCH 12 13 ATOM 13 C LIG 1 -8.969 1.673 -0.511 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -9.589 2.509 0.435 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -9.974 3.804 0.048 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -9.725 4.228 -1.253 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -10.201 5.512 -1.310 0.00 0.00 -0.277 N ATOM 18 H LIG 1 -10.186 6.142 -2.104 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -10.745 5.949 -0.159 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -9.107 3.422 -2.212 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -10.601 4.907 0.665 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -8.734 2.133 -1.814 0.00 0.00 +0.010 A ENDBRANCH 12 13 BRANCH 11 23 ATOM 23 C LIG 1 -9.089 -2.109 0.138 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.507 -2.998 -0.776 0.00 0.00 +0.132 A ATOM 25 F LIG 1 -8.279 -2.613 -2.042 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -8.147 -4.289 -0.402 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -8.367 -4.701 0.908 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -7.919 -6.292 1.388 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -8.946 -3.836 1.838 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -9.307 -2.541 1.454 0.00 0.00 +0.012 A ENDBRANCH 11 23 BRANCH 11 32 ATOM 31 C LIG 1 -11.053 -0.952 -2.206 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -10.885 -0.592 -0.735 0.00 0.00 +0.033 C ENDBRANCH 11 32 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.192 -0.001 1.361 0.00 0.00 +0.001 C BRANCH 33 34 ATOM 34 C LIG 1 1.031 -0.850 0.401 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 1.737 -0.010 -0.677 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 N LIG 1 2.758 0.907 -0.144 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.908 0.164 0.435 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.298 0.683 0.016 0.00 0.00 +0.123 C ATOM 39 N LIG 1 5.401 0.708 -1.448 0.00 0.00 -0.295 N ATOM 40 C LIG 1 6.423 0.191 -2.231 0.00 0.00 +0.249 C ATOM 41 O LIG 1 6.492 0.387 -3.445 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 4.283 1.352 -2.138 0.00 0.00 +0.123 C ATOM 43 C LIG 1 3.196 1.872 -1.178 0.00 0.00 +0.103 C BRANCH 40 44 ATOM 44 C LIG 1 7.500 -0.614 -1.627 0.00 0.00 +0.072 A ATOM 45 C LIG 1 7.224 -1.780 -0.917 0.00 0.00 +0.135 A ATOM 46 F LIG 1 5.962 -2.180 -0.708 0.00 0.00 -0.205 F ATOM 47 C LIG 1 8.261 -2.561 -0.418 0.00 0.00 +0.039 A ATOM 48 C LIG 1 9.586 -2.192 -0.656 0.00 0.00 +0.007 A ATOM 49 C LIG 1 9.887 -1.037 -1.396 0.00 0.00 -0.041 A ATOM 50 C LIG 1 8.830 -0.257 -1.891 0.00 0.00 +0.020 A BRANCH 49 51 ATOM 51 C LIG 1 11.322 -0.679 -1.713 0.00 0.00 +0.093 C BRANCH 51 52 ATOM 52 C LIG 1 12.190 -0.525 -0.472 0.00 0.00 +0.074 A ATOM 53 C LIG 1 12.192 0.755 0.283 0.00 0.00 +0.011 A ATOM 54 C LIG 1 13.000 0.820 1.417 0.00 0.00 +0.050 A ATOM 55 C LIG 1 13.062 1.990 2.184 0.00 0.00 +0.014 A ATOM 56 C LIG 1 12.309 3.102 1.812 0.00 0.00 +0.001 A ATOM 57 C LIG 1 11.499 3.045 0.678 0.00 0.00 +0.001 A ATOM 58 C LIG 1 13.795 -0.356 1.804 0.00 0.00 +0.272 A ATOM 59 O LIG 1 14.514 -0.345 2.796 0.00 0.00 -0.266 OA ATOM 60 N LIG 1 13.681 -1.456 0.990 0.00 0.00 -0.242 N ATOM 61 H LIG 1 14.223 -2.277 1.243 0.00 0.00 +0.192 HD ATOM 62 C LIG 1 11.438 1.875 -0.087 0.00 0.00 +0.010 A ATOM 63 N LIG 1 12.901 -1.556 -0.117 0.00 0.00 -0.175 NA ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15