REMARK Name = BDB002763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.124 1.590 -0.542 0.00 0.00 +0.144 A ATOM 2 C LIG 1 -2.366 0.214 -0.356 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -1.300 -0.688 -0.388 0.00 0.00 +0.074 A ATOM 4 C LIG 1 0.004 -0.228 -0.586 0.00 0.00 +0.144 A ATOM 5 C LIG 1 0.251 1.154 -0.750 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -0.820 2.049 -0.754 0.00 0.00 +0.074 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.712 -0.172 -0.157 0.00 0.00 -0.278 N ATOM 8 H LIG 1 -4.352 0.616 -0.150 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.212 -1.430 0.107 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -3.560 -2.455 0.274 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.696 -1.502 0.230 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.543 -0.692 -0.536 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -7.930 -0.794 -0.391 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -8.485 -1.703 0.520 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -9.974 -1.836 0.648 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -7.634 -2.533 1.260 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.248 -2.434 1.116 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 18 ATOM 18 N LIG 1 1.605 1.520 -0.949 0.00 0.00 -0.294 N ATOM 19 H LIG 1 2.192 0.697 -0.998 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 2.283 2.702 -0.838 0.00 0.00 +0.135 C ATOM 21 S LIG 1 1.759 4.164 -0.224 0.00 0.00 -0.019 S BRANCH 20 22 ATOM 22 N LIG 1 3.584 2.671 -1.264 0.00 0.00 -0.326 N ATOM 23 H LIG 1 4.056 3.563 -1.159 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 4.311 1.633 -1.982 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 5.346 0.930 -1.103 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 4.703 -0.002 -0.065 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 5.621 -0.745 0.801 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 6.379 -1.803 0.117 0.00 0.00 +0.112 C ATOM 29 C LIG 1 7.538 -2.303 0.993 0.00 0.00 +0.175 C ATOM 30 O LIG 1 8.514 -1.285 1.258 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.965 0.040 1.259 0.00 0.00 +0.175 C ATOM 32 C LIG 1 6.481 0.089 1.657 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 1 33 ATOM 33 O LIG 1 -3.244 2.392 -0.518 0.00 0.00 -0.490 OA BRANCH 33 35 ATOM 34 C LIG 1 -4.382 4.473 -0.311 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -3.032 3.804 -0.496 0.00 0.00 +0.226 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 4 36 ATOM 36 O LIG 1 1.127 -1.024 -0.639 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 1.012 -2.417 -0.346 0.00 0.00 +0.226 C ATOM 38 C LIG 1 1.024 -2.665 1.152 0.00 0.00 +0.048 C ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 13