REMARK Name = BDB022721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.976 -0.976 -0.959 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.997 -0.184 -0.348 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.627 -0.337 -0.640 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.263 -1.319 -1.564 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.227 -2.120 -2.180 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.577 -1.950 -1.878 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.990 0.067 0.105 0.00 0.00 +0.248 C ATOM 8 N LIG 1 4.358 -0.867 -0.697 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.952 -1.503 -1.213 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.472 1.015 0.681 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 9.257 -0.374 0.470 0.00 0.00 +0.034 A ATOM 12 C LIG 1 8.668 0.889 0.385 0.00 0.00 +0.024 A ATOM 13 C LIG 1 7.278 1.020 0.271 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.463 -0.114 0.226 0.00 0.00 +0.037 A ATOM 15 C LIG 1 7.043 -1.383 0.327 0.00 0.00 +0.015 A ATOM 16 C LIG 1 8.431 -1.508 0.446 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 11.643 0.362 0.613 0.00 0.00 +0.241 C ATOM 18 N LIG 1 10.646 -0.593 0.591 0.00 0.00 -0.282 N ATOM 19 H LIG 1 10.931 -1.559 0.666 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 11.511 1.575 0.514 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 14.093 0.513 0.801 0.00 0.00 +0.013 C ATOM 22 C LIG 1 12.994 -0.253 0.771 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 N LIG 1 -0.289 0.498 0.021 0.00 0.00 -0.283 N ATOM 24 H LIG 1 0.126 1.182 0.654 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.665 0.560 -0.060 0.00 0.00 +0.227 A ATOM 26 N LIG 1 -2.266 1.543 0.744 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -3.620 1.724 0.768 0.00 0.00 +0.168 A ATOM 28 C LIG 1 -3.845 2.759 1.655 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -2.543 3.119 2.101 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -4.418 0.940 -0.001 0.00 0.00 -0.175 NA ATOM 31 C LIG 1 -3.809 0.047 -0.723 0.00 0.00 +0.323 A ATOM 32 N LIG 1 -1.573 2.381 1.549 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.454 -0.177 -0.786 0.00 0.00 -0.161 NA BRANCH 28 34 ATOM 34 C LIG 1 -5.162 3.355 2.049 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -5.256 4.828 1.648 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -5.434 3.187 3.545 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 O LIG 1 -4.470 -0.810 -1.538 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.911 -0.729 -1.592 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -6.368 -1.374 -2.906 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -6.691 -2.853 -2.710 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -7.751 -3.093 -1.720 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -9.043 -3.357 -2.347 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.867 -2.040 -0.704 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -6.512 -1.429 -0.367 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 9