REMARK Name = BDB017893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.195 -1.130 0.003 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.466 -0.615 -1.085 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.082 -0.659 -1.028 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.113 -0.201 -2.018 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.159 -0.390 -1.491 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.113 -1.111 -0.209 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.420 0.211 -3.121 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.384 -1.209 0.035 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.080 -1.734 1.114 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.481 -1.697 1.089 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.717 -2.527 -0.235 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.409 -3.047 0.875 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.934 -4.343 0.860 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.760 -5.148 -0.262 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.405 -6.742 -0.280 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.058 -4.671 -1.364 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.534 -3.375 -1.348 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.217 -2.305 -0.842 0.00 0.00 +0.056 C ATOM 19 C LIG 1 4.729 -1.112 -0.005 0.00 0.00 +0.164 C BRANCH 19 20 ATOM 20 C LIG 1 5.303 0.225 -0.594 0.00 0.00 +0.252 C ATOM 21 N LIG 1 5.198 1.380 0.158 0.00 0.00 -0.299 N ATOM 22 C LIG 1 4.590 1.542 1.472 0.00 0.00 +0.108 C ATOM 23 C LIG 1 4.470 3.050 1.649 0.00 0.00 +0.020 C ATOM 24 C LIG 1 5.654 3.582 0.853 0.00 0.00 +0.020 C ATOM 25 C LIG 1 5.701 2.647 -0.346 0.00 0.00 +0.108 C ATOM 26 O LIG 1 5.842 0.250 -1.706 0.00 0.00 -0.272 OA ENDBRANCH 19 20 BRANCH 19 27 ATOM 27 O LIG 1 5.234 -1.310 1.323 0.00 0.00 -0.375 OA ATOM 28 H LIG 1 6.204 -1.291 1.250 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.550 -0.298 0.881 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.861 0.242 0.812 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.390 0.543 2.208 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.615 1.546 3.044 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.625 0.100 3.447 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -4.896 0.568 2.295 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -5.403 1.505 1.357 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -6.338 1.651 1.581 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.334 -0.314 -2.351 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 C LIG 1 -2.973 1.056 -2.438 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -4.355 1.197 -2.220 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -4.968 2.450 -2.304 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.210 3.572 -2.623 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -4.966 5.114 -2.728 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -2.845 3.451 -2.865 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.232 2.198 -2.777 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11