REMARK Name = BDB011501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.828 -0.710 0.788 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.476 -0.780 1.513 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -1.329 0.029 2.450 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.433 -1.646 1.180 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.397 -2.614 0.106 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.123 -2.495 -1.087 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -0.936 -3.373 -2.165 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.062 -4.445 -2.054 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.617 -4.639 -0.862 0.00 0.00 +0.002 A ATOM 10 O LIG 1 -2.063 -1.531 -1.305 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 0.447 -3.738 0.198 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -3.083 -1.693 -0.322 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.222 1.267 0.193 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.987 0.677 0.319 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.174 1.123 -0.086 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -5.261 0.653 0.441 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.207 2.723 -0.350 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.157 3.606 0.330 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.005 3.695 1.038 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.571 3.309 -0.303 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.212 2.580 -0.630 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.795 -1.513 2.024 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.101 -1.244 1.266 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.253 -0.114 0.398 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.445 0.016 -0.360 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.614 1.084 -1.261 0.00 0.00 +0.023 A ATOM 27 C LIG 1 2.627 2.064 -1.411 0.00 0.00 +0.060 A ATOM 28 C LIG 1 1.471 1.980 -0.640 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.474 -0.917 -0.204 0.00 0.00 +0.012 A ATOM 30 C LIG 1 4.361 -1.964 0.708 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.295 0.916 0.250 0.00 0.00 +0.010 A ATOM 32 C LIG 1 3.194 -2.126 1.454 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 2.763 3.207 -2.354 0.00 0.00 +0.339 C ATOM 34 O LIG 1 1.894 4.050 -2.517 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 3.962 3.170 -2.987 0.00 0.00 -0.464 OA ATOM 36 C LIG 1 4.157 4.237 -3.917 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 27 33 BRANCH 32 37 ATOM 37 O LIG 1 3.022 -3.124 2.381 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 4.168 -3.877 2.762 0.00 0.00 +0.277 C ENDBRANCH 32 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8