REMARK Name = BDB046498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.590 -1.323 0.382 0.00 0.00 +0.123 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.665 -1.247 1.374 0.00 0.00 -0.304 N BRANCH 2 3 ATOM 3 C LIG 1 2.853 -0.534 1.048 0.00 0.00 +0.031 A ATOM 4 C LIG 1 3.682 0.042 2.028 0.00 0.00 +0.024 A ATOM 5 C LIG 1 4.857 0.735 1.681 0.00 0.00 +0.010 A ATOM 6 C LIG 1 5.235 0.854 0.345 0.00 0.00 -0.016 A ATOM 7 C LIG 1 4.439 0.281 -0.642 0.00 0.00 +0.010 A ATOM 8 C LIG 1 3.267 -0.404 -0.294 0.00 0.00 +0.024 A BRANCH 6 9 ATOM 9 C LIG 1 6.429 1.548 -0.032 0.00 0.00 +0.008 C ATOM 10 C LIG 1 7.504 2.172 -0.440 0.00 0.00 +0.111 C ATOM 11 C LIG 1 8.297 3.007 0.496 0.00 0.00 +0.277 C ATOM 12 O LIG 1 7.920 3.178 1.659 0.00 0.00 -0.268 OA ATOM 13 N LIG 1 9.383 3.566 -0.038 0.00 0.00 -0.122 NA ATOM 14 C LIG 1 9.872 3.085 -1.192 0.00 0.00 +0.353 C ATOM 15 O LIG 1 11.086 3.061 -1.393 0.00 0.00 -0.248 OA ATOM 16 N LIG 1 9.013 2.775 -2.176 0.00 0.00 -0.122 NA ATOM 17 C LIG 1 7.867 2.162 -1.880 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.120 1.637 -2.712 0.00 0.00 -0.268 OA ENDBRANCH 6 9 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 1.158 -1.322 2.751 0.00 0.00 +0.127 C BRANCH 19 21 ATOM 20 O LIG 1 -0.162 -1.621 5.384 0.00 0.00 -0.219 OA ATOM 21 C LIG 1 0.489 -1.467 4.142 0.00 0.00 +0.203 C ENDBRANCH 19 21 ENDBRANCH 2 19 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -0.608 -1.337 -0.588 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 O LIG 1 -1.691 -1.293 -1.370 0.00 0.00 -0.345 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.898 -0.834 -0.686 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 -2.758 0.641 -0.187 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.572 1.160 0.840 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.454 2.488 1.259 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.536 3.335 0.645 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.746 2.860 -0.396 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.865 1.532 -0.816 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 C LIG 1 -4.022 -0.786 -1.784 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.384 -0.706 -1.426 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.385 -0.633 -2.398 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.046 -0.620 -3.748 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.708 -0.679 -4.128 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.705 -0.757 -3.157 0.00 0.00 +0.007 A ENDBRANCH 24 31 BRANCH 24 37 ATOM 37 C LIG 1 -3.202 -1.913 0.405 0.00 0.00 -0.007 A ATOM 38 C LIG 1 -3.842 -3.127 0.071 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.055 -4.127 1.025 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.603 -3.955 2.329 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.928 -2.790 2.675 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.726 -1.785 1.726 0.00 0.00 +0.007 A ENDBRANCH 24 37 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11