REMARK Name = BDB013621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.914 -0.870 0.596 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.771 -0.734 1.988 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.867 -1.097 2.951 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.439 -0.240 2.496 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.493 0.114 1.649 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.378 -0.012 0.262 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.172 -0.531 -0.240 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.181 -1.388 -0.060 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.271 1.025 0.099 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.444 0.793 -0.701 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.859 -0.505 -0.628 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.203 -1.553 -1.269 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -5.692 -2.862 -1.160 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -6.848 -3.111 -0.420 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.520 -2.057 0.200 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.760 -1.246 -2.244 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -4.108 -0.292 -3.274 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.190 -2.533 -2.595 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.688 -0.513 -1.149 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -7.031 -0.755 0.089 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.006 0.894 -0.764 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.567 2.646 1.572 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.368 2.458 0.652 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.507 0.362 -0.713 0.00 0.00 +0.066 C BRANCH 24 25 ATOM 25 C LIG 1 3.886 -0.201 -0.267 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.851 0.455 0.550 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.710 1.842 1.099 0.00 0.00 +0.046 C ATOM 28 C LIG 1 6.051 -0.248 0.838 0.00 0.00 +0.116 A ATOM 29 N LIG 1 7.146 0.150 1.567 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 8.029 -0.839 1.573 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 7.501 -1.850 0.861 0.00 0.00 -0.247 N ATOM 32 C LIG 1 8.254 -3.064 0.699 0.00 0.00 +0.175 C ATOM 33 C LIG 1 6.261 -1.538 0.372 0.00 0.00 +0.089 A ATOM 34 C LIG 1 5.331 -2.223 -0.398 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.154 -1.532 -0.697 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.407 1.762 -1.445 0.00 0.00 +0.073 C ATOM 37 C LIG 1 3.617 1.957 -2.390 0.00 0.00 +0.023 C ATOM 38 C LIG 1 1.154 1.821 -2.363 0.00 0.00 +0.023 C BRANCH 36 39 ATOM 39 C LIG 1 2.295 2.970 -0.528 0.00 0.00 +0.311 C ATOM 40 O LIG 1 3.062 3.920 -0.480 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 1.196 2.986 0.247 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 1.268 3.827 0.745 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8