REMARK Name = BDB014663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 -0.981 -0.168 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.682 -1.437 0.316 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -2.190 -0.647 1.328 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -1.571 -0.011 1.821 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.288 -2.401 -0.144 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.423 -0.984 2.023 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -4.096 0.258 2.620 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.139 0.907 3.483 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.627 1.581 3.988 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.618 1.280 1.583 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.755 0.785 0.792 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.776 1.840 0.623 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.918 1.440 -0.287 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.767 0.398 -1.217 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -8.829 0.062 -2.068 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -10.026 0.775 -2.014 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -10.173 1.823 -1.107 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.486 -0.397 -1.254 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -9.124 2.156 -0.249 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.332 0.325 -0.545 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 0.132 -1.627 -1.365 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 2.465 -2.258 -1.236 0.00 0.00 +0.147 A ATOM 23 C LIG 1 1.103 -2.557 -1.117 0.00 0.00 +0.147 A ATOM 24 C LIG 1 0.692 -3.856 -0.805 0.00 0.00 +0.047 A ATOM 25 C LIG 1 1.638 -4.850 -0.568 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.996 -4.551 -0.656 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.412 -3.259 -0.993 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 2.931 -0.598 -1.666 0.00 0.00 +0.064 S ATOM 29 O LIG 1 2.406 -0.330 -2.989 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.580 0.234 -0.531 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 4.617 -0.562 -1.795 0.00 0.00 -0.178 NA ATOM 32 C LIG 1 5.262 -1.097 -2.999 0.00 0.00 +0.131 C BRANCH 31 33 ATOM 33 C LIG 1 5.436 -0.552 -0.562 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 5.907 0.884 -0.259 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 6.749 0.970 0.954 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 8.107 0.487 0.692 0.00 0.00 +0.105 C BRANCH 35 38 ATOM 37 C LIG 1 7.391 3.424 0.725 0.00 0.00 +0.024 C ATOM 38 C LIG 1 6.702 2.327 1.547 0.00 0.00 +0.050 C ATOM 39 C LIG 1 7.247 2.323 2.981 0.00 0.00 +0.024 C ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 14