REMARK Name = BDB049369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.273 1.128 -0.520 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -2.259 0.237 -0.901 0.00 0.00 -0.326 N ATOM 3 C LIG 1 -3.473 0.744 -0.496 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -3.151 1.947 0.123 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -4.168 2.746 0.667 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -5.497 2.307 0.577 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -5.795 1.091 -0.053 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -4.790 0.284 -0.601 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -1.800 2.167 0.096 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -6.558 3.123 1.127 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -7.447 2.716 2.099 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -7.652 1.472 2.865 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -8.299 3.738 2.382 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.977 4.840 1.613 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.930 4.469 0.865 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -6.323 5.427 -0.089 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 0.185 0.918 -0.790 0.00 0.00 +0.079 C BRANCH 17 18 ATOM 18 C LIG 1 1.065 1.965 -0.101 0.00 0.00 +0.043 C BRANCH 18 22 ATOM 19 C LIG 1 5.249 1.163 -0.848 0.00 0.00 +0.121 A ATOM 20 C LIG 1 4.495 1.906 -1.759 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.146 2.175 -1.517 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.530 1.701 -0.355 0.00 0.00 -0.047 A ATOM 23 C LIG 1 3.286 0.951 0.555 0.00 0.00 +0.007 A ATOM 24 C LIG 1 4.638 0.685 0.311 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 6.555 0.973 -1.208 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 7.389 0.274 -0.283 0.00 0.00 +0.229 C BRANCH 26 27 ATOM 27 C LIG 1 8.798 0.227 -0.873 0.00 0.00 +0.041 C BRANCH 27 28 ATOM 28 C LIG 1 9.835 -0.400 0.058 0.00 0.00 +0.003 C BRANCH 28 30 ATOM 29 C LIG 1 10.702 -2.487 1.172 0.00 0.00 +0.004 C ATOM 30 C LIG 1 9.585 -1.883 0.334 0.00 0.00 -0.003 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 C LIG 1 -2.053 -1.000 -1.637 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 -1.808 -2.216 -0.725 0.00 0.00 +0.106 C BRANCH 32 33 ATOM 33 N LIG 1 -3.039 -2.864 -0.234 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -3.761 -3.577 -1.315 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -4.634 -4.720 -0.775 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -3.858 -5.751 -0.152 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -2.668 -5.258 0.477 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -2.768 -3.783 0.895 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 12