REMARK Name = BDB036620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.776 -3.129 -3.339 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.316 -3.023 -4.197 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.193 -2.147 -3.162 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.081 -1.899 -2.079 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.760 -0.757 -2.474 0.00 0.00 +0.171 A ATOM 6 C LIG 1 2.737 -0.101 -1.723 0.00 0.00 +0.076 A ATOM 7 C LIG 1 3.052 -0.645 -0.472 0.00 0.00 +0.078 A ATOM 8 C LIG 1 2.378 -1.811 -0.052 0.00 0.00 +0.139 A ATOM 9 O LIG 1 1.327 -0.376 -3.703 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.409 -2.457 -0.832 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.361 -1.256 -4.146 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 2.692 -2.316 1.189 0.00 0.00 -0.505 OA ATOM 13 H LIG 1 2.165 -3.121 1.337 0.00 0.00 +0.292 HD ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 4.043 -0.112 0.386 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.896 -0.449 1.341 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.036 0.769 0.138 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.631 0.935 -1.084 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.437 0.428 -1.938 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.610 1.858 -1.096 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.677 2.249 0.179 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.736 1.589 0.994 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.709 3.313 0.647 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.383 3.180 1.988 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.371 4.269 1.762 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.728 -3.758 -2.112 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.913 -4.313 -2.736 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.876 -4.616 -1.315 0.00 0.00 -0.150 OA BRANCH 25 29 ATOM 28 C LIG 1 -2.845 -1.261 -1.832 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -2.253 -2.348 -1.165 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -2.084 -2.302 0.223 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.434 -1.154 0.943 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -3.002 -0.051 0.298 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -3.213 -0.130 -1.092 0.00 0.00 +0.053 A BRANCH 32 34 ATOM 34 C LIG 1 -3.418 1.223 1.029 0.00 0.00 +0.113 C ATOM 35 N LIG 1 -4.894 1.441 0.992 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -5.658 0.364 1.625 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -5.188 2.744 1.631 0.00 0.00 +0.113 C ATOM 38 C LIG 1 -4.554 2.921 3.021 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -3.137 2.717 2.979 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -2.823 1.419 2.451 0.00 0.00 +0.183 C ENDBRANCH 32 34 BRANCH 28 42 ATOM 41 C LIG 1 -3.557 -0.255 -3.887 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -3.027 -1.374 -3.185 0.00 0.00 -0.493 OA ENDBRANCH 28 42 BRANCH 30 43 ATOM 43 O LIG 1 -1.514 -3.315 0.944 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.517 -4.217 1.420 0.00 0.00 +0.277 C ENDBRANCH 30 43 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 10