REMARK Name = BDB027123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 -1.426 -2.505 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.544 -1.368 -3.669 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 2.737 0.541 0.748 0.00 0.00 +0.039 A ATOM 4 C LIG 1 3.233 -0.083 -0.403 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.296 -0.599 -1.307 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.913 -0.542 -1.091 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.284 -1.182 -2.213 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.300 -1.546 -3.082 0.00 0.00 +0.095 A ATOM 9 C LIG 1 0.454 0.102 0.081 0.00 0.00 +0.011 A ATOM 10 N LIG 1 2.498 -1.221 -2.516 0.00 0.00 -0.360 N ATOM 11 H LIG 1 3.404 -1.390 -2.933 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 1.370 0.625 1.001 0.00 0.00 +0.014 A BRANCH 3 14 ATOM 13 N LIG 1 4.403 2.240 1.421 0.00 0.00 -0.298 N ATOM 14 C LIG 1 3.680 1.089 1.741 0.00 0.00 +0.247 C ATOM 15 O LIG 1 3.782 0.488 2.808 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 16 C LIG 1 6.691 1.896 2.315 0.00 0.00 +0.024 C ATOM 17 C LIG 1 5.401 2.701 2.387 0.00 0.00 +0.104 C ENDBRANCH 13 17 BRANCH 13 18 ATOM 18 C LIG 1 4.162 3.076 0.239 0.00 0.00 +0.104 C ATOM 19 C LIG 1 5.288 3.001 -0.778 0.00 0.00 +0.024 C ENDBRANCH 13 18 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 -2.087 -1.812 -1.339 0.00 0.00 +0.156 C BRANCH 20 21 ATOM 21 C LIG 1 -2.453 -3.291 -1.408 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -2.124 -4.140 -0.337 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -2.459 -5.494 -0.372 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.125 -6.021 -1.477 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.456 -5.194 -2.548 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.124 -3.839 -2.514 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 -3.261 -0.906 -1.386 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -3.724 -1.052 -2.286 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.232 -1.082 -0.301 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -3.755 -0.672 1.106 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -3.730 0.814 1.406 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -3.241 1.758 0.494 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.208 3.118 0.816 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.653 3.556 2.067 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -4.125 2.624 2.993 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -4.156 1.264 2.666 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -3.620 4.950 2.397 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -3.594 6.080 2.664 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 11