REMARK Name = BDB020329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.168 -0.603 0.468 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.000 -0.191 -0.155 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.555 1.201 -0.129 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.381 1.526 -1.068 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.686 0.505 -1.017 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.983 0.956 -1.190 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -2.179 2.168 -1.378 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.249 -0.894 -0.961 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.272 -1.115 -1.010 0.00 0.00 +0.130 C ATOM 10 O LIG 1 3.624 -1.736 0.366 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.868 1.752 -2.518 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.592 2.914 -2.700 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.435 3.675 -2.051 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.676 0.947 -3.429 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.031 3.290 -4.025 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.109 4.313 -3.879 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.742 5.984 -3.986 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.373 6.423 -3.728 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.186 5.325 -3.568 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.456 4.105 -3.657 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 3.751 0.425 1.204 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 8.674 -0.909 3.745 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.342 -0.579 3.122 0.00 0.00 -0.046 A ATOM 24 C LIG 1 6.119 -0.785 3.808 0.00 0.00 -0.026 A ATOM 25 C LIG 1 6.089 -1.358 5.203 0.00 0.00 +0.045 C ATOM 26 C LIG 1 4.910 -0.462 3.155 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 3.381 -0.675 3.949 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 4.933 0.050 1.852 0.00 0.00 +0.152 A ATOM 29 C LIG 1 6.134 0.277 1.186 0.00 0.00 +0.048 A ATOM 30 C LIG 1 7.331 -0.044 1.820 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 -3.243 0.055 -1.020 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.848 0.253 0.322 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.002 1.255 0.452 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.115 -0.297 1.464 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.168 -0.895 2.423 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.645 -0.960 3.854 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.373 0.441 4.405 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.934 1.439 3.330 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -2.223 0.748 2.170 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.236 -1.404 -1.501 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -4.638 -2.061 -1.596 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -5.485 -1.464 -2.736 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -6.828 -2.177 -2.889 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.657 -3.682 -3.063 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -5.832 -4.281 -1.928 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.481 -3.581 -1.790 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 10