REMARK Name = BDB047768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.374 -0.809 -0.948 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.639 -0.103 -0.323 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -1.776 -0.835 -0.528 0.00 0.00 -0.183 N ATOM 4 C LIG 1 -3.023 -0.400 -0.049 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.076 0.727 0.600 0.00 0.00 -0.161 NA ATOM 6 C LIG 1 -1.898 1.419 0.794 0.00 0.00 +0.328 A ATOM 7 N LIG 1 -1.604 -1.962 -1.254 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -0.718 1.062 0.374 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -0.289 -1.942 -1.499 0.00 0.00 +0.145 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.231 1.787 0.897 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.705 0.829 -0.135 0.00 0.00 -0.038 A ATOM 12 C LIG 1 4.497 0.312 -1.173 0.00 0.00 +0.040 A ATOM 13 C LIG 1 3.930 -0.522 -2.145 0.00 0.00 +0.014 A ATOM 14 C LIG 1 2.582 -0.883 -2.067 0.00 0.00 +0.009 A ATOM 15 C LIG 1 1.777 -0.416 -1.020 0.00 0.00 -0.013 A ATOM 16 C LIG 1 2.355 0.434 -0.062 0.00 0.00 +0.012 A BRANCH 12 17 ATOM 17 C LIG 1 5.943 0.613 -1.316 0.00 0.00 +0.245 C ATOM 18 N LIG 1 6.710 0.341 -0.201 0.00 0.00 -0.308 N ATOM 19 H LIG 1 6.270 -0.111 0.591 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.381 1.021 -2.385 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 8.128 0.508 -0.191 0.00 0.00 +0.073 C ATOM 22 C LIG 1 9.035 -0.690 -0.229 0.00 0.00 +0.024 C ATOM 23 C LIG 1 8.936 0.135 1.021 0.00 0.00 +0.024 C ENDBRANCH 18 21 ENDBRANCH 12 17 ENDBRANCH 1 15 BRANCH 4 24 ATOM 24 N LIG 1 -4.118 -1.202 -0.306 0.00 0.00 -0.313 N ATOM 25 H LIG 1 -3.928 -1.948 -0.976 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -5.476 -0.703 -0.240 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 -6.519 -1.823 -0.365 0.00 0.00 +0.010 C ATOM 28 C LIG 1 -6.365 -2.904 0.714 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -7.404 -4.002 0.522 0.00 0.00 +0.160 C ATOM 30 O LIG 1 -7.315 -4.557 -0.790 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -7.574 -3.591 -1.806 0.00 0.00 +0.160 C ATOM 32 C LIG 1 -6.541 -2.470 -1.757 0.00 0.00 +0.033 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 4 24 BRANCH 6 33 ATOM 33 O LIG 1 -2.126 2.579 1.520 0.00 0.00 -0.424 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.982 3.333 1.809 0.00 0.00 +0.132 A ATOM 35 C LIG 1 -0.485 4.228 0.864 0.00 0.00 +0.046 A ATOM 36 C LIG 1 0.641 4.988 1.176 0.00 0.00 +0.004 A ATOM 37 C LIG 1 1.246 4.859 2.429 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.725 3.972 3.375 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -0.399 3.208 3.069 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8