REMARK Name = BDB046322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.007 -1.116 -0.510 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.252 -1.518 -1.906 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.076 -2.112 -1.954 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.522 -0.663 -2.405 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.278 -0.255 -0.437 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.630 -1.034 -0.371 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.887 -1.957 -1.602 0.00 0.00 -0.014 C ATOM 8 C LIG 1 3.038 -2.947 -1.392 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.097 -1.200 -2.916 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.747 0.015 -0.098 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 6.477 -0.724 0.286 0.00 0.00 +0.162 A ATOM 12 C LIG 1 6.499 -1.427 1.507 0.00 0.00 +0.162 A ATOM 13 C LIG 1 5.301 -1.661 2.190 0.00 0.00 +0.049 A ATOM 14 C LIG 1 4.089 -1.202 1.669 0.00 0.00 +0.007 A ATOM 15 C LIG 1 4.051 -0.509 0.455 0.00 0.00 -0.043 A ATOM 16 C LIG 1 5.257 -0.263 -0.221 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.734 -1.843 1.943 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.800 -2.505 3.197 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 7.697 -0.533 -0.311 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.765 0.053 -1.607 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.844 1.576 -1.542 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.995 2.056 -0.661 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 9.839 3.992 -1.755 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.075 3.484 -0.670 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.229 -0.317 0.050 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -2.481 0.784 -0.830 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.042 1.431 -0.352 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.491 -1.198 0.169 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.641 -0.606 1.022 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -5.209 0.606 0.286 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -6.175 0.300 -0.644 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -6.613 -0.610 -0.596 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.760 1.738 0.456 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -6.901 1.339 -1.358 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -7.113 0.919 -2.813 0.00 0.00 +0.033 C BRANCH 34 36 ATOM 36 C LIG 1 -8.184 1.659 -0.605 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -9.381 0.955 -0.812 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -10.527 1.265 -0.074 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -10.486 2.273 0.886 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -11.898 2.648 1.794 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -9.306 2.973 1.118 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -8.161 2.664 0.379 0.00 0.00 +0.007 A ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 -4.263 -0.246 2.485 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -5.514 0.148 3.285 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -3.562 -1.400 3.209 0.00 0.00 +0.008 C ENDBRANCH 29 43 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20