REMARK Name = BDB051954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.509 1.155 0.884 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -0.553 0.456 0.348 0.00 0.00 -0.280 N ATOM 3 H LIG 1 -0.364 -0.444 -0.073 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.414 2.191 1.531 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 5 C LIG 1 3.321 -2.275 -2.192 0.00 0.00 +0.113 C ATOM 6 C LIG 1 4.149 -1.666 -1.100 0.00 0.00 +0.229 C ATOM 7 N LIG 1 3.471 -0.754 -0.254 0.00 0.00 -0.287 N ATOM 8 C LIG 1 4.027 -0.050 0.818 0.00 0.00 +0.057 A ATOM 9 C LIG 1 3.023 0.751 1.377 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.346 1.573 2.481 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.644 1.580 2.998 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.625 0.779 2.433 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.815 0.521 0.649 0.00 0.00 +0.063 A ATOM 14 C LIG 1 5.336 -0.043 1.341 0.00 0.00 +0.027 A ATOM 15 C LIG 1 2.132 -0.395 -0.340 0.00 0.00 +0.108 A ATOM 16 O LIG 1 5.334 -1.924 -0.925 0.00 0.00 -0.273 OA ENDBRANCH 1 13 BRANCH 2 17 ATOM 17 C LIG 1 -1.913 0.835 0.284 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -2.815 -0.148 -0.199 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -4.156 0.198 -0.400 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -4.610 1.481 -0.085 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -3.726 2.437 0.427 0.00 0.00 +0.061 A ATOM 22 C LIG 1 -2.375 2.114 0.609 0.00 0.00 +0.040 A BRANCH 18 23 ATOM 23 N LIG 1 -2.316 -1.464 -0.451 0.00 0.00 -0.340 N ATOM 24 H LIG 1 -1.910 -1.804 0.424 0.00 0.00 +0.146 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.154 -2.464 -1.124 0.00 0.00 +0.071 C ATOM 26 C LIG 1 -2.507 -3.522 -1.973 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -3.334 -2.447 -2.615 0.00 0.00 +0.024 C ENDBRANCH 23 25 ENDBRANCH 18 23 BRANCH 21 28 ATOM 28 C LIG 1 -4.266 3.782 0.746 0.00 0.00 +0.337 C ATOM 29 O LIG 1 -5.427 4.127 0.621 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.330 4.630 1.202 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 -3.816 5.463 1.372 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 2 17 TORSDOF 6