REMARK Name = BDB044938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.217 3.532 -0.272 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.049 3.114 0.385 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.151 2.173 1.427 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.372 1.575 1.757 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.522 1.990 1.086 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.447 2.966 0.086 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.053 4.477 -1.248 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.225 5.034 -1.844 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -4.960 6.777 -3.510 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.780 6.122 -2.816 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.687 3.671 0.032 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.306 2.616 -0.032 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.019 1.729 -0.424 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.652 2.895 0.037 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.100 4.025 0.193 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.569 1.732 -0.119 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.188 0.431 0.216 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.091 -0.629 0.050 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.399 -0.434 -0.431 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.750 0.885 -0.764 0.00 0.00 +0.024 A ATOM 21 C LIG 1 3.858 1.955 -0.601 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 5.271 -1.523 -0.598 0.00 0.00 -0.329 N ATOM 23 C LIG 1 5.340 -2.472 0.536 0.00 0.00 +0.108 C ATOM 24 C LIG 1 6.191 -3.708 0.183 0.00 0.00 +0.007 C ATOM 25 C LIG 1 7.592 -3.265 -0.219 0.00 0.00 +0.010 C ATOM 26 C LIG 1 7.285 -2.623 -1.567 0.00 0.00 +0.007 C ATOM 27 C LIG 1 6.393 -3.674 -2.246 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.678 -4.394 -1.093 0.00 0.00 +0.005 C ATOM 29 C LIG 1 6.530 -1.302 -1.332 0.00 0.00 +0.108 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 30 ATOM 30 C LIG 1 -3.411 0.469 2.783 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -3.208 -0.951 2.216 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -1.817 -1.113 1.621 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -0.873 -1.571 2.250 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.653 -0.653 0.360 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -2.427 -0.182 -0.005 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -4.345 -1.404 1.284 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 -4.348 -2.895 1.042 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -3.717 -3.441 -0.084 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -3.710 -4.821 -0.291 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.331 -5.669 0.624 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.958 -5.138 1.748 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.966 -3.758 1.958 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13