REMARK Name = BDB043852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.871 3.374 -0.207 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.107 1.992 0.208 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.639 1.305 -0.377 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.475 3.176 0.508 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.965 4.018 1.254 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.303 1.529 0.917 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N LIG 1 -3.462 -0.690 0.971 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.291 -0.190 0.679 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -2.272 -0.018 0.810 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -1.198 -0.613 0.675 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.528 -2.146 0.752 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 -3.607 -2.418 -0.770 0.00 0.00 +0.327 C ATOM 13 O LIG 1 -3.292 -1.617 -1.643 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 -4.096 -4.016 -2.413 0.00 0.00 +0.280 C ATOM 15 O LIG 1 -4.022 -3.691 -1.024 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.749 -2.683 1.524 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 -4.661 -4.159 1.973 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -5.997 -4.580 2.594 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -3.534 -4.394 2.983 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 20 ATOM 20 C LIG 1 -3.585 2.258 0.486 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 -4.146 1.869 -0.850 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -5.454 1.331 -1.106 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -5.541 1.077 -2.474 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -6.677 0.519 -3.073 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -7.763 0.215 -2.247 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -7.713 0.462 -0.878 0.00 0.00 +0.001 A ATOM 27 N LIG 1 -4.351 1.476 -3.036 0.00 0.00 -0.360 N ATOM 28 H LIG 1 -4.134 1.415 -4.021 0.00 0.00 +0.165 HD ATOM 29 C LIG 1 -6.567 1.019 -0.296 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -3.516 1.974 -2.074 0.00 0.00 +0.087 A ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N LIG 1 1.658 2.143 0.005 0.00 0.00 -0.302 N ATOM 32 H LIG 1 1.281 1.455 0.649 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.015 2.117 -0.253 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.603 3.036 -0.821 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 3.742 0.863 0.270 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 N LIG 1 5.003 0.754 -0.457 0.00 0.00 -0.269 N ATOM 37 H LIG 1 5.470 1.612 -0.728 0.00 0.00 +0.153 HD ATOM 38 C LIG 1 5.558 -0.384 -0.953 0.00 0.00 +0.401 C ATOM 39 O LIG 1 6.596 -0.352 -1.597 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 4.833 -1.485 -0.660 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 5.263 -2.800 -1.093 0.00 0.00 +0.107 C ATOM 42 C LIG 1 6.601 -3.190 -0.459 0.00 0.00 +0.055 C ATOM 43 C LIG 1 5.306 -2.895 -2.622 0.00 0.00 +0.055 C ATOM 44 C LIG 1 4.177 -3.754 -0.573 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 45 ATOM 45 C LIG 1 3.957 1.017 1.784 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 4.364 -0.264 2.472 0.00 0.00 -0.045 A ATOM 47 C LIG 1 3.398 -1.212 2.838 0.00 0.00 +0.004 A ATOM 48 C LIG 1 3.776 -2.396 3.474 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.120 -2.645 3.745 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.088 -1.711 3.382 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.713 -0.527 2.744 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 35 45 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 52 ATOM 52 C LIG 1 0.667 3.667 -1.702 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 S LIG 1 -0.175 5.241 -2.121 0.00 0.00 -0.140 S BRANCH 53 54 ATOM 54 C LIG 1 0.854 6.421 -1.209 0.00 0.00 +0.174 C BRANCH 54 55 ATOM 55 N LIG 1 2.221 6.262 -1.610 0.00 0.00 -0.307 N ATOM 56 H LIG 1 2.409 6.113 -2.592 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 3.258 6.471 -0.738 0.00 0.00 +0.211 C ATOM 58 O LIG 1 3.101 6.801 0.434 0.00 0.00 -0.276 OA ATOM 59 C LIG 1 4.622 6.282 -1.342 0.00 0.00 +0.109 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21