REMARK Name = BDB020447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 -2.732 -0.229 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.851 -4.120 -0.323 0.00 0.00 -0.253 N ATOM 3 C LIG 1 2.973 -4.944 -0.710 0.00 0.00 +0.174 C ATOM 4 N LIG 1 0.646 -4.753 -0.176 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -0.201 -3.741 -0.051 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -1.683 -3.664 0.122 0.00 0.00 +0.078 C ATOM 7 N LIG 1 -1.833 -2.160 0.225 0.00 0.00 -0.270 N ATOM 8 C LIG 1 -0.558 -1.414 0.054 0.00 0.00 +0.150 C ATOM 9 C LIG 1 -3.068 -1.567 0.347 0.00 0.00 +0.304 C ATOM 10 N LIG 1 -3.039 -0.198 0.436 0.00 0.00 -0.291 N ATOM 11 H LIG 1 -2.290 0.155 1.010 0.00 0.00 +0.151 HD ATOM 12 O LIG 1 -4.121 -2.196 0.361 0.00 0.00 -0.253 OA ATOM 13 C LIG 1 -2.130 -4.363 1.410 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -2.402 -4.233 -1.108 0.00 0.00 +0.038 C ATOM 15 C LIG 1 0.412 -2.499 -0.096 0.00 0.00 +0.035 A ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 4.094 -1.985 -0.042 0.00 0.00 +0.249 C ATOM 17 N LIG 1 2.752 -1.770 -0.292 0.00 0.00 -0.266 N ATOM 18 H LIG 1 2.437 -0.808 -0.315 0.00 0.00 +0.157 HD ATOM 19 O LIG 1 4.607 -3.027 0.345 0.00 0.00 -0.270 OA BRANCH 16 23 ATOM 20 C LIG 1 6.663 1.454 -0.438 0.00 0.00 +0.034 A ATOM 21 C LIG 1 5.522 1.340 -1.236 0.00 0.00 +0.024 A ATOM 22 C LIG 1 4.679 0.227 -1.124 0.00 0.00 +0.015 A ATOM 23 C LIG 1 4.965 -0.783 -0.199 0.00 0.00 +0.037 A ATOM 24 C LIG 1 6.117 -0.683 0.588 0.00 0.00 +0.015 A ATOM 25 C LIG 1 6.957 0.429 0.469 0.00 0.00 +0.024 A BRANCH 20 27 ATOM 26 C LIG 1 7.452 3.675 -1.274 0.00 0.00 +0.241 C ATOM 27 N LIG 1 7.561 2.541 -0.494 0.00 0.00 -0.282 N ATOM 28 H LIG 1 8.361 2.477 0.120 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 6.545 3.957 -2.046 0.00 0.00 -0.271 OA BRANCH 26 31 ATOM 30 C LIG 1 8.663 5.771 -1.717 0.00 0.00 +0.013 C ATOM 31 C LIG 1 8.607 4.598 -1.074 0.00 0.00 +0.060 C ENDBRANCH 26 31 ENDBRANCH 20 27 ENDBRANCH 16 23 ENDBRANCH 1 17 BRANCH 10 32 ATOM 32 C LIG 1 -4.291 0.557 0.567 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 C LIG 1 -3.945 1.930 1.130 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.311 2.257 2.446 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -3.982 3.500 2.989 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.274 4.428 2.228 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.890 4.113 0.926 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.218 2.870 0.382 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -5.081 0.598 -0.788 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 -6.502 1.004 -0.810 0.00 0.00 -0.306 NA ATOM 41 C LIG 1 -7.343 0.121 -0.007 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.726 2.402 -0.471 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 10 32 TORSDOF 8