REMARK Name = BDB023705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.266 -0.674 0.213 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.225 -0.381 -1.135 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.021 -0.679 -1.925 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -1.389 -0.338 -3.371 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.876 -0.626 -3.418 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.369 -0.198 -2.031 0.00 0.00 +0.139 C ATOM 7 O LIG 1 -1.288 -1.217 0.755 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.152 0.154 -1.418 0.00 0.00 +0.158 C ATOM 9 N LIG 1 0.984 -0.328 -0.443 0.00 0.00 -0.286 N ATOM 10 H LIG 1 0.483 -0.849 0.279 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 1.766 0.802 0.002 0.00 0.00 +0.227 C ATOM 12 C LIG 1 1.271 1.315 1.355 0.00 0.00 +0.086 C ATOM 13 O LIG 1 1.491 1.827 -0.985 0.00 0.00 -0.362 OA ATOM 14 N LIG 1 0.391 1.383 -1.792 0.00 0.00 -0.069 NA BRANCH 11 15 ATOM 15 C LIG 1 3.244 0.440 0.045 0.00 0.00 +0.016 A ATOM 16 C LIG 1 3.682 -0.704 0.739 0.00 0.00 +0.010 A ATOM 17 C LIG 1 5.040 -1.035 0.802 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.998 -0.232 0.175 0.00 0.00 -0.010 A ATOM 19 C LIG 1 5.574 0.909 -0.513 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.215 1.241 -0.577 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 C LIG 1 7.421 -0.563 0.245 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.491 0.169 0.746 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.436 1.511 1.386 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.730 -0.446 0.628 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 9.588 -1.617 0.052 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.993 -2.059 -0.381 0.00 0.00 -0.075 S ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -3.084 -2.028 -3.603 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.786 -2.250 -4.502 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -3.409 -0.194 1.122 0.00 0.00 +0.146 C BRANCH 29 34 ATOM 30 C LIG 1 -7.755 -2.627 -0.027 0.00 0.00 +0.069 C ATOM 31 C LIG 1 -6.655 -1.662 0.186 0.00 0.00 +0.081 A ATOM 32 N LIG 1 -6.804 -0.381 -0.169 0.00 0.00 -0.083 NA ATOM 33 O LIG 1 -5.616 0.241 0.160 0.00 0.00 -0.359 OA ATOM 34 C LIG 1 -4.755 -0.665 0.695 0.00 0.00 +0.150 A ATOM 35 C LIG 1 -5.377 -1.892 0.742 0.00 0.00 +0.071 A ENDBRANCH 29 34 BRANCH 29 36 ATOM 36 C LIG 1 -3.256 1.292 1.538 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.350 2.324 0.414 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -4.213 1.668 2.677 0.00 0.00 +0.008 C ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 7