REMARK Name = BDB047105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.917 0.296 -0.673 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -2.486 0.837 -1.838 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.675 1.303 -2.878 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.283 1.237 -2.772 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.307 0.702 -1.621 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.513 0.235 -0.579 0.00 0.00 +0.044 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.719 0.625 -1.492 0.00 0.00 -0.220 N ATOM 8 N LIG 1 2.311 0.111 -0.387 0.00 0.00 -0.061 NA ATOM 9 N LIG 1 3.625 0.176 -0.539 0.00 0.00 -0.134 NA ATOM 10 C LIG 1 3.886 0.723 -1.762 0.00 0.00 +0.085 A ATOM 11 C LIG 1 2.693 1.018 -2.384 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.283 0.922 -2.234 0.00 0.00 +0.077 C BRANCH 12 13 ATOM 13 C LIG 1 6.063 -0.392 -2.369 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 6.336 -1.028 -1.083 0.00 0.00 -0.328 N ATOM 15 H LIG 1 5.496 -1.239 -0.542 0.00 0.00 +0.147 HD BRANCH 14 16 ATOM 16 C LIG 1 7.308 -0.431 -0.277 0.00 0.00 +0.136 A ATOM 17 C LIG 1 7.309 -0.575 1.118 0.00 0.00 +0.077 A ATOM 18 C LIG 1 8.308 0.038 1.866 0.00 0.00 +0.083 A ATOM 19 C LIG 1 8.160 -0.203 3.264 0.00 0.00 +0.036 A ATOM 20 C LIG 1 7.064 -0.984 3.550 0.00 0.00 +0.048 A ATOM 21 N LIG 1 9.298 0.774 1.306 0.00 0.00 -0.235 NA ATOM 22 C LIG 1 9.221 0.854 -0.025 0.00 0.00 +0.223 A ATOM 23 S LIG 1 6.214 -1.431 2.138 0.00 0.00 -0.092 S ATOM 24 N LIG 1 8.296 0.309 -0.829 0.00 0.00 -0.220 NA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 27 ATOM 25 N LIG 1 -4.081 -0.160 0.385 0.00 0.00 -0.281 N ATOM 26 H LIG 1 -4.425 0.243 -0.483 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.707 -0.230 0.497 0.00 0.00 +0.252 C ATOM 28 O LIG 1 -2.094 -0.680 1.459 0.00 0.00 -0.270 OA BRANCH 25 31 ATOM 29 C LIG 1 -7.433 -0.772 1.820 0.00 0.00 +0.061 A ATOM 30 C LIG 1 -6.398 -0.389 0.953 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -5.056 -0.573 1.315 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -4.761 -1.145 2.553 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.787 -1.530 3.421 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -7.119 -1.344 3.057 0.00 0.00 +0.015 A BRANCH 29 35 ATOM 35 C LIG 1 -8.870 -0.594 1.474 0.00 0.00 +0.339 C ATOM 36 O LIG 1 -9.787 -0.919 2.211 0.00 0.00 -0.245 OA BRANCH 35 38 ATOM 37 C LIG 1 -10.360 0.171 -0.152 0.00 0.00 +0.280 C ATOM 38 O LIG 1 -9.003 -0.030 0.246 0.00 0.00 -0.464 OA ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 25 31 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 O LIG 1 -3.847 0.921 -1.986 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -4.048 1.321 -2.852 0.00 0.00 +0.292 HD ENDBRANCH 2 39 TORSDOF 10