REMARK Name = BDB033258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.505 -1.317 -0.042 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.719 -0.689 1.032 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.203 -0.725 0.812 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.115 -0.184 -0.589 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.629 0.000 -0.869 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.478 1.353 -0.405 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.073 1.363 -0.709 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.650 -0.928 -1.690 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.678 -1.897 -1.101 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.346 2.435 -0.665 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.730 2.295 -0.628 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.477 3.418 -0.923 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.944 4.623 -1.189 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.605 4.668 -1.166 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.782 3.639 -0.914 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.383 1.123 -0.378 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.539 0.717 0.934 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.111 -0.556 1.128 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.232 -1.100 2.409 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.859 -0.333 3.504 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.991 -0.833 4.738 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.343 0.949 3.340 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.175 1.475 2.055 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.415 -1.408 -0.032 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.584 -1.223 -0.791 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -4.554 -2.246 -0.301 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.845 -0.616 -0.313 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -8.486 -1.239 0.927 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.291 -0.218 1.544 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.154 0.992 0.784 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -7.861 0.865 0.002 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -6.637 -1.977 -2.067 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -7.048 -1.093 -3.249 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -7.513 -3.226 -1.958 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 3.565 -0.438 -0.573 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 7.543 -0.139 1.117 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.531 -1.194 1.585 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.476 -1.359 0.633 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.716 -0.158 0.429 0.00 0.00 +0.132 C ATOM 40 C LIG 1 5.639 0.930 -0.135 0.00 0.00 +0.034 C ATOM 41 C LIG 1 6.819 1.174 0.798 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 8.555 0.153 2.152 0.00 0.00 -0.183 NA ATOM 43 H LIG 1 8.213 0.245 3.108 0.00 0.00 +0.148 HD BRANCH 42 44 ATOM 44 S LIG 1 10.010 -0.693 2.107 0.00 0.00 +0.076 S ATOM 45 O LIG 1 10.761 -0.257 3.265 0.00 0.00 -0.152 OA ATOM 46 O LIG 1 9.730 -2.088 1.867 0.00 0.00 -0.152 OA BRANCH 44 51 ATOM 47 C LIG 1 11.044 0.551 -2.854 0.00 0.00 +0.073 C ATOM 48 C LIG 1 11.292 0.363 -1.398 0.00 0.00 +0.077 A ATOM 49 S LIG 1 12.848 0.680 -0.734 0.00 0.00 -0.079 S ATOM 50 C LIG 1 12.282 0.202 0.811 0.00 0.00 +0.095 A ATOM 51 C LIG 1 10.950 -0.160 0.731 0.00 0.00 +0.201 A ATOM 52 N LIG 1 10.382 -0.045 -0.541 0.00 0.00 -0.225 NA ENDBRANCH 44 51 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 11