REMARK Name = BDB014555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.024 -1.105 -0.020 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 0.754 -0.106 -0.682 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.471 0.530 -0.604 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.748 1.172 -1.338 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.560 -0.018 0.190 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 -2.608 1.064 0.479 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 -3.098 1.601 -0.763 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -3.900 2.116 -0.557 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.755 0.566 1.396 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 -4.401 -0.709 1.027 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -5.119 -0.683 -0.262 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -6.410 0.107 -0.241 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -7.136 0.259 0.957 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -8.353 0.955 0.948 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.855 1.480 -0.243 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.146 1.317 -1.433 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.576 -0.265 2.258 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -6.931 0.630 -1.434 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.340 -1.165 2.071 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 1.716 0.546 -1.701 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 3.125 0.393 -1.565 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 3.541 -0.903 -1.472 0.00 0.00 +0.147 A ATOM 23 C LIG 1 4.244 -1.340 -0.346 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.681 -2.673 -0.265 0.00 0.00 +0.032 A ATOM 25 C LIG 1 4.458 -3.549 -1.328 0.00 0.00 +0.002 A ATOM 26 C LIG 1 3.792 -3.101 -2.468 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.340 -1.782 -2.543 0.00 0.00 +0.047 A BRANCH 23 28 ATOM 28 S LIG 1 4.535 -0.273 1.050 0.00 0.00 +0.064 S ATOM 29 O LIG 1 3.505 0.741 1.129 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 4.812 -1.120 2.194 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 5.996 0.511 0.662 0.00 0.00 -0.172 NA ATOM 32 C LIG 1 5.953 1.497 -0.455 0.00 0.00 +0.137 C ATOM 33 C LIG 1 7.245 2.327 -0.444 0.00 0.00 +0.177 C ATOM 34 O LIG 1 8.406 1.484 -0.549 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.457 0.568 0.557 0.00 0.00 +0.177 C ATOM 36 C LIG 1 7.218 -0.337 0.584 0.00 0.00 +0.137 C ENDBRANCH 28 31 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 10