REMARK Name = BDB017616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.473 -1.511 -0.929 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.447 -0.481 -1.216 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.184 -0.667 -0.341 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.440 -2.012 -0.389 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.577 -3.060 -0.653 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.994 -2.681 -0.170 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.405 -0.044 -0.300 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.824 0.036 -1.567 0.00 0.00 +0.030 A ATOM 9 C LIG 1 4.529 -0.454 -1.782 0.00 0.00 +0.040 A ATOM 10 BR LIG 1 3.887 -0.362 -3.576 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 3.776 -1.042 -0.739 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.403 -1.135 0.517 0.00 0.00 +0.025 A ATOM 13 C LIG 1 5.697 -0.646 0.740 0.00 0.00 +0.015 A BRANCH 7 16 ATOM 14 N LIG 1 8.099 0.944 1.148 0.00 0.00 -0.312 N ATOM 15 H LIG 1 7.360 1.074 1.824 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.783 0.488 -0.116 0.00 0.00 +0.244 C ATOM 17 O LIG 1 8.555 0.534 -1.067 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 9.379 3.038 1.042 0.00 0.00 +0.024 C ATOM 19 C LIG 1 9.377 1.568 1.424 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.519 -2.101 -1.385 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.754 -1.312 -1.002 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.347 -1.476 0.257 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.492 -0.752 0.599 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -5.096 0.132 -0.308 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.320 0.856 0.112 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -6.988 1.665 -0.805 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -6.886 1.348 -1.765 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.325 2.172 -0.515 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.400 2.598 0.946 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -7.992 1.446 1.869 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.776 0.709 1.373 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.113 -0.212 2.336 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.528 -0.361 3.481 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.491 0.299 -1.562 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -5.027 -0.903 1.881 0.00 0.00 -0.322 N ATOM 36 H LIG 1 -4.589 -1.523 2.548 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -3.339 -0.419 -1.908 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5