REMARK Name = BDB021637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.502 0.007 -0.764 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.801 0.698 0.218 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.425 0.985 0.084 0.00 0.00 +0.136 A ATOM 4 O LIG 1 -0.033 1.657 1.180 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -1.434 1.696 1.381 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -2.076 2.585 0.338 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -2.471 1.827 -0.837 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -1.686 0.861 -1.459 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.157 0.209 -2.396 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.261 0.589 -1.070 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.467 -0.145 -2.038 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.823 -0.443 -1.883 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 3.824 -0.324 -0.683 0.00 0.00 -0.489 OA BRANCH 13 17 ATOM 14 N LIG 1 7.559 0.160 0.590 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 7.008 -0.160 -0.735 0.00 0.00 +0.088 C ATOM 16 C LIG 1 5.892 0.794 -1.160 0.00 0.00 +0.060 C ATOM 17 C LIG 1 4.701 0.708 -0.198 0.00 0.00 +0.176 C ATOM 18 C LIG 1 5.147 0.350 1.224 0.00 0.00 +0.060 C ATOM 19 C LIG 1 6.578 0.807 1.478 0.00 0.00 +0.088 C BRANCH 14 20 ATOM 20 C LIG 1 8.195 -0.999 1.251 0.00 0.00 +0.118 C BRANCH 20 22 ATOM 21 C LIG 1 10.543 -0.534 0.349 0.00 0.00 +0.042 C ATOM 22 C LIG 1 9.493 -1.610 0.635 0.00 0.00 +0.073 C ATOM 23 C LIG 1 9.253 -2.470 -0.608 0.00 0.00 +0.042 C BRANCH 22 24 ATOM 24 O LIG 1 10.070 -2.482 1.630 0.00 0.00 -0.388 OA ATOM 25 H LIG 1 9.438 -3.203 1.795 0.00 0.00 +0.210 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 7 26 ATOM 26 C LIG 1 -3.720 2.220 -1.499 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -4.889 1.227 -1.324 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -5.978 1.706 -2.124 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -6.497 0.922 -2.374 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -5.318 1.110 0.160 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -6.397 0.175 0.523 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -7.743 0.717 0.292 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -8.856 -0.263 0.609 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -8.599 -1.640 0.736 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -9.653 -2.524 1.002 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -10.961 -2.049 1.109 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -11.223 -0.689 0.962 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.185 -2.153 0.642 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -10.177 0.200 0.713 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.249 -1.160 -0.060 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10