REMARK Name = BDB007749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 -0.178 0.286 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.713 -0.776 0.214 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.775 -1.788 0.222 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.689 0.994 0.607 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.075 -1.453 0.274 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.944 -0.678 0.528 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.701 -1.045 -0.011 0.00 0.00 +0.040 A ATOM 8 C LIG 1 1.599 -2.183 -0.821 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.729 -2.962 -1.067 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.958 -2.600 -0.514 0.00 0.00 +0.046 A BRANCH 5 11 ATOM 11 O LIG 1 5.334 -1.206 0.749 0.00 0.00 -0.491 OA BRANCH 11 12 ATOM 12 C LIG 1 5.588 0.120 1.210 0.00 0.00 +0.244 C BRANCH 12 13 ATOM 13 C LIG 1 7.089 0.291 1.510 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 14 C LIG 1 9.300 0.906 0.794 0.00 0.00 +0.105 C ATOM 15 N LIG 1 7.967 0.499 0.329 0.00 0.00 -0.294 NA BRANCH 15 16 ATOM 16 C LIG 1 8.100 -0.745 -0.489 0.00 0.00 +0.180 C BRANCH 16 17 ATOM 17 C LIG 1 7.125 -0.754 -1.671 0.00 0.00 +0.225 C ATOM 18 O LIG 1 6.800 -1.775 -2.270 0.00 0.00 -0.275 OA ATOM 19 N LIG 1 6.700 0.477 -2.084 0.00 0.00 -0.328 N ATOM 20 H LIG 1 6.813 1.241 -1.425 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 5.953 0.508 -2.761 0.00 0.00 +0.145 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -1.915 -0.062 0.619 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.169 -0.870 0.262 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.057 -2.183 0.850 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.021 -2.067 1.816 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.472 -0.202 0.755 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.701 1.169 0.271 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.882 1.779 0.917 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.218 1.314 0.377 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.324 0.769 -0.917 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.578 0.380 -1.406 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.722 0.550 -0.628 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.623 1.106 0.645 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.088 0.546 -1.752 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.378 1.490 1.145 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.856 1.273 -1.191 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 12