REMARK Name = BDB019956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.878 -1.440 0.470 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.105 -1.981 0.071 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.300 -1.281 0.287 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.236 -0.026 0.915 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.015 0.523 1.340 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.833 -0.196 1.113 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.591 -1.835 -0.153 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -5.178 -2.972 0.454 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -4.524 -3.689 1.605 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.398 -3.466 -0.042 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -7.035 -2.831 -1.101 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -8.198 -3.315 -1.558 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.485 -1.705 -1.693 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -5.269 -1.211 -1.221 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.489 -1.486 -0.060 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.385 -0.514 -0.315 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.358 -2.224 0.210 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.330 -3.448 0.211 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.711 -2.145 -0.455 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.532 0.205 0.568 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.908 0.742 -0.667 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.252 0.342 -1.834 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.219 -0.598 -1.761 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.839 -1.154 -0.534 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.498 -0.734 0.627 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 7.221 1.368 1.777 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.080 0.519 1.782 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.514 0.794 -3.099 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.624 1.668 -3.259 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -1.984 1.876 2.015 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 N LIG 1 -1.968 2.959 1.050 0.00 0.00 -0.305 N ATOM 32 C LIG 1 -3.109 3.486 0.523 0.00 0.00 +0.149 C ATOM 33 N LIG 1 -4.325 3.287 0.870 0.00 0.00 -0.280 NA ATOM 34 H LIG 1 -4.905 3.859 0.246 0.00 0.00 +0.189 HD ATOM 35 S LIG 1 -2.773 4.575 -0.804 0.00 0.00 -0.089 S ATOM 36 C LIG 1 -0.989 4.555 -0.437 0.00 0.00 +0.096 C ATOM 37 C LIG 1 -0.761 3.227 0.283 0.00 0.00 +0.118 C ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8