REMARK Name = BDB050483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.491 1.898 2.379 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.194 2.373 2.488 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -1.041 3.327 2.184 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -2.894 0.780 2.686 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.035 1.635 2.798 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.181 2.336 2.804 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.386 1.675 3.058 0.00 0.00 +0.030 A ATOM 8 C LIG 1 2.378 0.299 3.290 0.00 0.00 +0.109 A ATOM 9 C LIG 1 1.176 -0.409 3.304 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -0.027 0.262 3.059 0.00 0.00 +0.025 A BRANCH 8 11 ATOM 11 S LIG 1 3.909 -0.537 3.610 0.00 0.00 +0.076 S ATOM 12 O LIG 1 4.711 0.351 4.429 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 3.644 -1.894 4.033 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 4.665 -0.565 2.131 0.00 0.00 -0.169 N ATOM 15 H LIG 1 5.513 -0.016 2.111 0.00 0.00 +0.178 HD ATOM 16 C LIG 1 4.135 -1.124 0.983 0.00 0.00 +0.319 C ATOM 17 N LIG 1 4.979 -1.001 -0.083 0.00 0.00 -0.295 N ATOM 18 H LIG 1 5.937 -0.760 0.118 0.00 0.00 +0.151 HD ATOM 19 O LIG 1 3.038 -1.651 0.930 0.00 0.00 -0.251 OA BRANCH 17 20 ATOM 20 C LIG 1 4.680 -1.618 -1.370 0.00 0.00 +0.074 C ATOM 21 C LIG 1 5.424 -0.899 -2.503 0.00 0.00 +0.022 C ATOM 22 C LIG 1 6.924 -1.191 -2.510 0.00 0.00 +0.002 C ATOM 23 C LIG 1 7.209 -2.690 -2.507 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.504 -3.396 -1.353 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.001 -3.119 -1.360 0.00 0.00 +0.022 C ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 C LIG 1 -3.454 2.926 1.804 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 S LIG 1 -3.088 3.275 0.055 0.00 0.00 -0.078 S BRANCH 27 38 ATOM 28 N LIG 1 -4.059 0.830 -0.758 0.00 0.00 -0.255 N ATOM 29 C LIG 1 -3.905 -0.544 -0.996 0.00 0.00 +0.267 A ATOM 30 O LIG 1 -4.812 -1.334 -1.259 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -2.527 -1.071 -0.976 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -1.487 -0.172 -0.771 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -0.177 -0.655 -0.729 0.00 0.00 +0.028 A ATOM 34 C LIG 1 0.086 -2.017 -0.898 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.962 -2.909 -1.117 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -1.711 1.186 -0.546 0.00 0.00 -0.223 NA ATOM 37 C LIG 1 -2.273 -2.437 -1.158 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -2.933 1.608 -0.504 0.00 0.00 +0.177 A BRANCH 28 43 ATOM 39 C LIG 1 -9.397 2.976 -1.075 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -8.013 2.403 -1.016 0.00 0.00 -0.050 A ATOM 41 C LIG 1 -7.744 1.274 -0.237 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -6.447 0.756 -0.162 0.00 0.00 +0.026 A ATOM 43 C LIG 1 -5.386 1.370 -0.844 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -5.665 2.497 -1.629 0.00 0.00 +0.026 A ATOM 45 C LIG 1 -6.962 3.015 -1.706 0.00 0.00 +0.005 A ENDBRANCH 28 43 ENDBRANCH 27 38 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8