REMARK Name = BDB002731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.216 -0.794 2.831 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.061 -2.297 2.615 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -1.238 -2.837 1.614 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.131 -4.218 1.442 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.839 -5.083 2.272 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.650 -4.569 3.279 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.759 -3.188 3.453 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -2.381 0.089 1.570 0.00 0.00 +0.235 C ATOM 9 N LIG 1 -3.087 -0.532 0.543 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.381 -1.485 0.719 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -2.009 1.262 1.550 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.417 -0.024 -0.736 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -4.144 -0.849 -1.623 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -4.578 -2.245 -1.258 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -4.471 -0.368 -2.902 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.093 0.911 -3.305 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -3.385 1.738 -2.434 0.00 0.00 -0.049 A ATOM 18 C LIG 1 -2.937 3.102 -2.870 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -3.042 1.257 -1.160 0.00 0.00 +0.027 A ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 S LIG 1 -0.996 -0.143 4.028 0.00 0.00 -0.079 S BRANCH 20 23 ATOM 21 C LIG 1 2.231 1.209 1.859 0.00 0.00 +0.187 A ATOM 22 S LIG 1 1.264 1.705 3.208 0.00 0.00 -0.024 S ATOM 23 C LIG 1 0.358 0.269 3.007 0.00 0.00 +0.161 A ATOM 24 N LIG 1 0.787 -0.509 2.043 0.00 0.00 -0.133 NA ATOM 25 N LIG 1 1.864 0.038 1.378 0.00 0.00 -0.125 NA BRANCH 21 26 ATOM 26 N LIG 1 3.236 2.020 1.447 0.00 0.00 -0.292 N ATOM 27 H LIG 1 3.340 2.893 1.946 0.00 0.00 +0.154 HD BRANCH 26 31 ATOM 28 C LIG 1 6.005 1.671 -1.751 0.00 0.00 +0.120 A ATOM 29 C LIG 1 5.040 0.684 -1.559 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.113 0.777 -0.512 0.00 0.00 +0.027 A ATOM 31 C LIG 1 4.124 1.862 0.367 0.00 0.00 +0.033 A ATOM 32 C LIG 1 5.106 2.847 0.164 0.00 0.00 +0.027 A ATOM 33 C LIG 1 6.036 2.757 -0.882 0.00 0.00 +0.047 A BRANCH 28 35 ATOM 34 C LIG 1 7.846 2.439 -3.042 0.00 0.00 +0.277 C ATOM 35 O LIG 1 6.846 1.457 -2.807 0.00 0.00 -0.495 OA ENDBRANCH 28 35 ENDBRANCH 26 31 ENDBRANCH 21 26 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 8