REMARK Name = BDB031193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.311 2.239 0.849 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.658 1.634 2.034 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -3.567 1.691 2.475 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.576 0.931 2.483 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -0.581 1.139 1.547 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -1.065 1.951 0.535 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -5.397 1.690 -0.017 0.00 0.00 +0.227 C ATOM 8 N LIG 1 -4.639 2.780 0.372 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -3.248 3.084 0.034 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -3.101 4.575 0.339 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -4.085 4.807 1.483 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -5.239 3.858 1.149 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -6.563 1.593 0.372 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 O LIG 1 -4.488 6.164 1.561 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -4.840 6.441 0.697 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -4.755 0.650 -0.952 0.00 0.00 +0.146 C BRANCH 16 20 ATOM 17 C LIG 1 -5.024 -2.786 0.314 0.00 0.00 +0.255 A ATOM 18 N LIG 1 -6.308 -2.453 0.176 0.00 0.00 -0.040 NA ATOM 19 O LIG 1 -6.295 -1.149 -0.301 0.00 0.00 -0.355 OA ATOM 20 C LIG 1 -5.004 -0.733 -0.445 0.00 0.00 +0.153 A ATOM 21 C LIG 1 -4.159 -1.751 -0.064 0.00 0.00 +0.115 A BRANCH 17 23 ATOM 22 C LIG 1 -5.720 -4.878 1.073 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -4.641 -3.996 0.779 0.00 0.00 -0.478 OA ENDBRANCH 17 23 ENDBRANCH 16 20 BRANCH 16 24 ATOM 24 C LIG 1 -5.142 0.904 -2.428 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.251 0.099 -3.383 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -6.613 0.648 -2.766 0.00 0.00 +0.008 C ENDBRANCH 16 24 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 27 ATOM 27 C LIG 1 0.808 0.660 1.593 0.00 0.00 +0.266 C ATOM 28 N LIG 1 1.026 -0.717 1.760 0.00 0.00 -0.299 N ATOM 29 C LIG 1 -0.027 -1.722 1.722 0.00 0.00 +0.132 C ATOM 30 O LIG 1 1.741 1.458 1.504 0.00 0.00 -0.268 OA BRANCH 28 31 ATOM 31 C LIG 1 2.391 -1.190 1.997 0.00 0.00 +0.111 C BRANCH 31 32 ATOM 32 C LIG 1 3.062 -1.785 0.742 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.274 -0.723 -0.351 0.00 0.00 +0.020 C ATOM 34 C LIG 1 4.360 -1.154 -1.333 0.00 0.00 +0.085 C ATOM 35 N LIG 1 5.678 -1.357 -0.710 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 5.601 -1.622 0.738 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.390 -2.481 1.099 0.00 0.00 +0.020 C BRANCH 35 38 ATOM 38 C LIG 1 6.587 -0.229 -0.993 0.00 0.00 +0.122 C BRANCH 38 39 ATOM 39 C LIG 1 8.033 -0.528 -0.674 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.754 0.282 0.205 0.00 0.00 +0.128 A ATOM 41 F LIG 1 8.158 1.327 0.800 0.00 0.00 -0.205 F ATOM 42 C LIG 1 10.095 0.032 0.489 0.00 0.00 +0.038 A ATOM 43 C LIG 1 10.741 -1.043 -0.120 0.00 0.00 +0.003 A ATOM 44 C LIG 1 10.039 -1.864 -1.002 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.694 -1.608 -1.279 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 11