REMARK Name = BDB044639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.335 0.247 0.463 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -3.383 -0.771 0.854 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -2.066 -0.585 0.667 0.00 0.00 -0.010 C ATOM 4 C LIG 1 -1.560 0.699 0.044 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -2.486 1.907 0.257 0.00 0.00 +0.147 C ATOM 6 N LIG 1 -2.278 2.559 1.545 0.00 0.00 -0.264 NA ATOM 7 C LIG 1 -1.107 2.510 2.060 0.00 0.00 +0.217 C ATOM 8 N LIG 1 -0.014 1.911 1.512 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 -0.165 1.047 0.559 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -3.942 1.506 0.222 0.00 0.00 +0.046 C ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 0.870 0.357 -0.050 0.00 0.00 -0.302 N ATOM 12 H LIG 1 0.608 -0.339 -0.739 0.00 0.00 +0.153 HD BRANCH 11 13 ATOM 13 C LIG 1 2.262 0.473 0.118 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.089 -0.477 -0.503 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.484 -0.440 -0.371 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.093 0.553 0.390 0.00 0.00 +0.035 A ATOM 17 C LIG 1 4.282 1.498 1.023 0.00 0.00 +0.025 A ATOM 18 C LIG 1 2.886 1.456 0.888 0.00 0.00 +0.025 A BRANCH 16 19 ATOM 19 N LIG 1 6.483 0.656 0.583 0.00 0.00 -0.269 N ATOM 20 H LIG 1 6.806 1.439 1.131 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 7.474 -0.068 -0.045 0.00 0.00 +0.304 C ATOM 22 N LIG 1 8.712 0.250 0.485 0.00 0.00 -0.296 N ATOM 23 H LIG 1 8.698 0.508 1.461 0.00 0.00 +0.151 HD ATOM 24 O LIG 1 7.330 -0.873 -0.955 0.00 0.00 -0.253 OA BRANCH 22 25 ATOM 25 C LIG 1 9.916 -0.431 0.023 0.00 0.00 +0.074 C ATOM 26 C LIG 1 10.045 -1.826 0.642 0.00 0.00 +0.022 C ATOM 27 C LIG 1 11.254 -2.584 0.090 0.00 0.00 +0.002 C ATOM 28 C LIG 1 12.397 -1.673 -0.358 0.00 0.00 +0.000 C ATOM 29 C LIG 1 12.447 -0.388 0.457 0.00 0.00 +0.002 C ATOM 30 C LIG 1 11.157 0.425 0.327 0.00 0.00 +0.022 C ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 1 31 ATOM 31 O LIG 1 -5.665 -0.098 0.508 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.045 -0.863 -0.639 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -7.563 -1.044 -0.632 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -8.290 0.302 -0.783 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -9.766 0.248 -0.859 0.00 0.00 -0.300 NA BRANCH 35 37 ATOM 36 C LIG 1 -11.634 -0.079 -2.476 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -10.215 -0.462 -2.069 0.00 0.00 +0.081 C ENDBRANCH 35 37 BRANCH 35 38 ATOM 38 C LIG 1 -10.397 -0.301 0.365 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 -10.171 0.588 1.599 0.00 0.00 +0.171 C BRANCH 39 40 ATOM 40 O LIG 1 -10.548 1.931 1.300 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -10.292 2.058 0.364 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13