REMARK Name = BDB004171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 -0.923 2.656 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.897 -0.162 1.808 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.287 0.710 0.709 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.318 1.627 0.041 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 1.710 2.821 0.920 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 2.760 3.714 0.258 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 4.037 3.046 0.096 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.367 2.862 -0.843 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.889 2.840 1.159 0.00 0.00 +0.213 C ATOM 10 O LIG 1 4.648 3.205 2.304 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.170 2.126 0.802 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 5.890 0.709 0.312 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 7.133 -0.100 0.148 0.00 0.00 +0.071 A ATOM 14 C LIG 1 7.456 -1.342 0.757 0.00 0.00 +0.023 A ATOM 15 C LIG 1 8.710 -1.677 0.252 0.00 0.00 +0.070 A ATOM 16 C LIG 1 9.375 -2.855 0.628 0.00 0.00 +0.028 A ATOM 17 C LIG 1 8.732 -3.704 1.536 0.00 0.00 +0.002 A ATOM 18 C LIG 1 7.478 -3.387 2.054 0.00 0.00 +0.001 A ATOM 19 N LIG 1 9.042 -0.647 -0.600 0.00 0.00 -0.252 N ATOM 20 C LIG 1 6.827 -2.209 1.673 0.00 0.00 +0.012 A ATOM 21 N LIG 1 8.105 0.326 -0.666 0.00 0.00 -0.174 NA BRANCH 19 22 ATOM 22 C LIG 1 10.321 -0.415 -1.282 0.00 0.00 +0.194 C ATOM 23 C LIG 1 10.664 -1.558 -2.233 0.00 0.00 +0.244 C ATOM 24 O LIG 1 9.824 -2.334 -2.692 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 11.951 -1.680 -2.704 0.00 0.00 -0.255 N ATOM 26 H LIG 1 11.851 -2.246 -3.542 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 12.713 -0.572 -2.972 0.00 0.00 +0.219 C ATOM 28 O LIG 1 12.826 -0.123 -4.107 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 13.438 0.002 -1.779 0.00 0.00 +0.096 C ATOM 30 C LIG 1 12.528 0.772 -0.841 0.00 0.00 +0.012 C ATOM 31 C LIG 1 11.407 -0.083 -0.250 0.00 0.00 +0.037 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -0.942 -1.982 1.901 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 -2.283 -1.498 1.349 0.00 0.00 +0.104 C BRANCH 33 35 ATOM 34 C LIG 1 -4.549 -0.851 2.221 0.00 0.00 +0.215 C ATOM 35 N LIG 1 -3.227 -1.156 2.397 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -2.867 -0.723 3.237 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -5.148 -0.283 3.133 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -5.244 -1.333 0.963 0.00 0.00 +0.130 C BRANCH 38 46 ATOM 39 C LIG 1 -12.042 2.570 1.027 0.00 0.00 +0.052 C ATOM 40 C LIG 1 -10.761 1.940 0.585 0.00 0.00 -0.008 A ATOM 41 C LIG 1 -10.473 0.595 0.391 0.00 0.00 -0.029 A ATOM 42 C LIG 1 -11.457 -0.508 0.657 0.00 0.00 +0.045 C ATOM 43 C LIG 1 -9.109 0.403 -0.090 0.00 0.00 +0.035 A ATOM 44 C LIG 1 -8.520 -0.864 -0.559 0.00 0.00 +0.076 C ATOM 45 N LIG 1 -7.333 -1.264 -0.255 0.00 0.00 -0.271 NA ATOM 46 C LIG 1 -6.486 -0.486 0.660 0.00 0.00 +0.183 C ATOM 47 C LIG 1 -6.109 0.820 0.032 0.00 0.00 +0.163 A ATOM 48 N LIG 1 -7.053 1.789 -0.260 0.00 0.00 -0.275 N ATOM 49 C LIG 1 -6.301 2.870 -0.699 0.00 0.00 +0.135 A ATOM 50 C LIG 1 -6.827 4.154 -1.220 0.00 0.00 +0.088 C ATOM 51 N LIG 1 -5.021 2.557 -0.669 0.00 0.00 -0.134 NA ATOM 52 N LIG 1 -4.901 1.276 -0.215 0.00 0.00 -0.132 NA ATOM 53 C LIG 1 -8.429 1.610 -0.073 0.00 0.00 +0.097 A ATOM 54 S LIG 1 -9.408 2.934 0.287 0.00 0.00 -0.075 S BRANCH 44 55 ATOM 55 C LIG 1 -9.329 -1.723 -1.477 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -10.133 -1.163 -2.477 0.00 0.00 +0.011 A ATOM 57 C LIG 1 -10.877 -1.995 -3.319 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -10.805 -3.380 -3.171 0.00 0.00 +0.041 A ATOM 59 CL LIG 1 -11.720 -4.397 -4.211 0.00 0.00 -0.084 Cl ATOM 60 C LIG 1 -9.989 -3.944 -2.191 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -9.242 -3.117 -1.349 0.00 0.00 +0.011 A ENDBRANCH 44 55 ENDBRANCH 38 46 ENDBRANCH 34 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 16