REMARK Name = BDB036095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.225 0.527 -1.886 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.233 1.503 -1.750 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.527 2.808 -1.946 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.798 3.068 -2.289 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.768 2.154 -2.493 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.472 0.850 -2.299 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.900 1.151 -1.422 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.884 2.122 -1.097 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.154 1.056 -1.530 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.330 1.639 -2.319 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.482 0.637 -2.344 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.008 0.323 -1.003 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.999 0.472 0.063 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.604 0.086 -0.422 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.025 0.515 -2.380 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.237 1.081 -0.709 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.988 0.613 0.562 0.00 0.00 +0.003 C ATOM 18 C LIG 1 6.252 1.470 0.794 0.00 0.00 +0.007 C ATOM 19 C LIG 1 7.510 0.795 0.253 0.00 0.00 +0.026 C ATOM 20 C LIG 1 7.793 -0.539 0.968 0.00 0.00 +0.035 C ATOM 21 N LIG 1 8.647 -0.344 2.121 0.00 0.00 -0.310 N ATOM 22 H LIG 1 8.448 0.278 2.895 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 9.536 -1.383 2.308 0.00 0.00 +0.214 C ATOM 24 O LIG 1 10.225 -1.547 3.298 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 9.465 -2.287 1.105 0.00 0.00 +0.098 C ATOM 26 C LIG 1 8.678 -1.447 0.099 0.00 0.00 +0.035 C ATOM 27 C LIG 1 6.490 -1.254 1.404 0.00 0.00 +0.026 C ATOM 28 C LIG 1 5.318 -0.893 0.496 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.014 -0.818 -1.687 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.115 -0.797 0.796 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.609 -1.234 -0.437 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -2.636 -2.245 -0.450 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -2.125 -2.755 0.745 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -2.597 -2.263 1.956 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -2.099 -2.746 3.101 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.585 -1.291 1.996 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.516 -0.175 0.763 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.180 0.211 0.925 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.815 1.352 1.198 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -7.528 0.896 0.889 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -7.978 1.051 2.344 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -8.732 0.733 -0.038 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -7.140 -2.162 -0.633 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.956 -1.578 0.759 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 8