REMARK Name = BDB030058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.419 1.422 -0.718 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.345 0.392 -0.668 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.885 1.826 -0.916 0.00 0.00 -0.228 N ATOM 4 H LIG 1 3.105 2.792 -0.658 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.813 0.815 -0.743 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.478 -0.368 -0.714 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 5.240 1.199 -0.584 0.00 0.00 +0.075 A ATOM 8 C LIG 1 5.669 2.526 -0.587 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.781 3.524 -0.730 0.00 0.00 -0.203 F ATOM 10 C LIG 1 7.021 2.828 -0.438 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 7.553 4.467 -0.444 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 7.958 1.806 -0.282 0.00 0.00 +0.033 A ATOM 13 C LIG 1 7.552 0.464 -0.273 0.00 0.00 +0.004 A ATOM 14 C LIG 1 6.188 0.172 -0.425 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.553 -0.579 -0.107 0.00 0.00 +0.089 A ATOM 16 N LIG 1 9.901 -0.310 -0.007 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 10.487 -1.478 0.132 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.575 -2.491 0.128 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.873 -3.893 0.263 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.334 -1.938 -0.025 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.707 2.106 0.674 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.343 3.393 0.877 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.733 1.093 1.705 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.977 2.382 0.127 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -4.475 0.441 0.665 0.00 0.00 +0.076 C ATOM 26 C LIG 1 -3.330 -0.585 0.615 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -1.987 0.124 0.757 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -1.713 1.131 -0.378 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.000 1.532 -1.128 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.216 1.682 -0.215 0.00 0.00 +0.023 C BRANCH 25 32 ATOM 31 C LIG 1 -6.624 -0.284 1.650 0.00 0.00 +0.132 C ATOM 32 N LIG 1 -5.802 -0.177 0.454 0.00 0.00 -0.301 N ATOM 33 C LIG 1 -6.116 -0.723 -0.804 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -5.309 -0.594 -1.742 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.420 -1.486 -1.079 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -7.900 -2.664 -0.207 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -9.348 -2.204 -0.465 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -8.802 -0.827 -0.892 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8