REMARK Name = BDB003031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.361 -0.598 -0.153 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.217 -1.605 -0.319 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.753 -1.328 -1.473 0.00 0.00 +0.023 C BRANCH 3 4 ATOM 4 C LIG 1 1.481 0.013 -1.388 0.00 0.00 +0.145 C BRANCH 4 5 ATOM 5 N LIG 1 2.320 0.071 -0.197 0.00 0.00 -0.252 NA ATOM 6 C LIG 1 3.548 -0.315 -0.234 0.00 0.00 +0.197 C BRANCH 6 7 ATOM 7 N LIG 1 4.269 -0.202 0.908 0.00 0.00 -0.370 N ATOM 8 H LIG 1 5.276 -0.142 0.757 0.00 0.00 +0.159 HD ATOM 9 H LIG 1 3.888 0.467 1.562 0.00 0.00 +0.159 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 N LIG 1 4.237 -0.858 -1.285 0.00 0.00 -0.298 N ATOM 11 H LIG 1 3.630 -1.172 -2.022 0.00 0.00 +0.172 HD BRANCH 10 12 ATOM 12 C LIG 1 5.550 -1.173 -1.506 0.00 0.00 +0.197 C ATOM 13 N LIG 1 6.477 -0.941 -0.644 0.00 0.00 -0.252 NA BRANCH 12 14 ATOM 14 N LIG 1 5.711 -1.744 -2.737 0.00 0.00 -0.370 N ATOM 15 H LIG 1 6.677 -1.903 -2.997 0.00 0.00 +0.159 HD ATOM 16 H LIG 1 5.231 -1.262 -3.487 0.00 0.00 +0.159 HD ENDBRANCH 12 14 BRANCH 13 17 ATOM 17 C LIG 1 7.857 -1.323 -0.934 0.00 0.00 +0.148 C BRANCH 17 18 ATOM 18 C LIG 1 8.755 -0.941 0.266 0.00 0.00 +0.010 C BRANCH 18 19 ATOM 19 C LIG 1 10.192 -1.474 0.088 0.00 0.00 +0.002 C ATOM 20 C LIG 1 10.289 -2.986 -0.067 0.00 0.00 +0.004 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 8.738 0.598 0.467 0.00 0.00 +0.005 C BRANCH 21 22 ATOM 22 C LIG 1 9.515 1.101 1.690 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 10.880 1.691 1.323 0.00 0.00 -0.003 C ATOM 24 C LIG 1 11.634 2.155 2.559 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -2.251 -0.484 -1.395 0.00 0.00 +0.023 C BRANCH 25 26 ATOM 26 C LIG 1 -3.488 0.382 -1.154 0.00 0.00 +0.145 C BRANCH 26 28 ATOM 27 C LIG 1 -3.970 2.659 -0.698 0.00 0.00 +0.197 C ATOM 28 N LIG 1 -3.074 1.766 -0.945 0.00 0.00 -0.252 NA BRANCH 27 29 ATOM 29 N LIG 1 -3.519 3.925 -0.494 0.00 0.00 -0.370 N ATOM 30 H LIG 1 -2.547 4.000 -0.776 0.00 0.00 +0.159 HD ATOM 31 H LIG 1 -4.102 4.618 -0.955 0.00 0.00 +0.159 HD ENDBRANCH 27 29 BRANCH 27 32 ATOM 32 N LIG 1 -5.325 2.500 -0.626 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -5.594 1.558 -0.852 0.00 0.00 +0.172 HD BRANCH 32 35 ATOM 34 N LIG 1 -7.660 2.951 -0.358 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 -6.412 3.268 -0.310 0.00 0.00 +0.197 C BRANCH 35 36 ATOM 36 N LIG 1 -6.129 4.522 0.130 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -6.953 4.933 0.558 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -5.336 4.529 0.767 0.00 0.00 +0.159 HD ENDBRANCH 35 36 BRANCH 34 39 ATOM 39 C LIG 1 -8.080 1.636 -0.837 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -8.040 0.589 0.297 0.00 0.00 +0.010 C BRANCH 40 41 ATOM 41 C LIG 1 -8.940 0.976 1.489 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -10.421 1.126 1.167 0.00 0.00 +0.004 C ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -8.337 -0.808 -0.297 0.00 0.00 +0.005 C BRANCH 43 44 ATOM 44 C LIG 1 -8.109 -1.980 0.669 0.00 0.00 +0.000 C BRANCH 44 46 ATOM 45 C LIG 1 -10.338 -3.196 0.401 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -9.364 -2.522 1.358 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 32 35 ENDBRANCH 27 32 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 27