REMARK Name = BDB039871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.657 0.769 -2.334 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.847 2.160 -1.997 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.919 0.284 -3.675 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -2.666 -2.617 -0.369 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -2.090 -1.682 -1.237 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.493 -0.332 -1.221 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -3.504 0.102 -0.358 0.00 0.00 +0.148 A ATOM 8 C LIG 1 -4.079 -0.837 0.506 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.662 -2.174 0.506 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -3.343 -5.004 -0.814 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -2.208 -4.064 -0.397 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -1.610 -4.492 0.946 0.00 0.00 +0.012 C ENDBRANCH 4 11 BRANCH 7 13 ATOM 13 O LIG 1 -3.914 1.401 -0.440 0.00 0.00 -0.485 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.724 1.917 0.617 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 -4.924 3.406 0.446 0.00 0.00 -0.010 A ATOM 16 C LIG 1 -3.861 4.239 0.069 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.045 5.617 -0.053 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.290 6.181 0.213 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.352 5.368 0.604 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.170 3.989 0.724 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 N LIG 1 -0.044 0.442 -2.086 0.00 0.00 -0.179 N ATOM 22 H LIG 1 0.422 0.101 -2.915 0.00 0.00 +0.177 HD ATOM 23 C LIG 1 0.607 0.617 -0.860 0.00 0.00 +0.298 C ATOM 24 O LIG 1 0.004 0.895 0.165 0.00 0.00 -0.265 OA BRANCH 23 25 ATOM 25 C LIG 1 2.037 0.390 -0.937 0.00 0.00 +0.192 A ATOM 26 O LIG 1 2.736 0.339 0.242 0.00 0.00 -0.450 OA ATOM 27 C LIG 1 4.043 0.118 -0.059 0.00 0.00 +0.138 A ATOM 28 C LIG 1 4.210 0.024 -1.429 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.501 -0.197 -1.921 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.559 -0.318 -0.998 0.00 0.00 +0.024 A ATOM 31 C LIG 1 6.387 -0.238 0.401 0.00 0.00 +0.033 A ATOM 32 C LIG 1 5.080 0.003 0.870 0.00 0.00 +0.070 A ATOM 33 C LIG 1 2.918 0.202 -1.991 0.00 0.00 +0.063 A BRANCH 31 34 ATOM 34 N LIG 1 7.478 -0.346 1.278 0.00 0.00 -0.336 N ATOM 35 C LIG 1 7.235 -0.386 2.720 0.00 0.00 +0.129 C ATOM 36 C LIG 1 8.675 -1.052 0.823 0.00 0.00 +0.129 C ENDBRANCH 31 34 ENDBRANCH 23 25 ENDBRANCH 1 21 TORSDOF 8