REMARK Name = BDB045542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 -0.647 0.056 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.649 -0.532 -1.371 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -0.321 0.517 -1.461 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -2.166 2.403 -1.378 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -2.477 0.952 -1.064 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -1.580 0.009 -1.108 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.867 0.591 -0.675 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.728 1.496 -0.077 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -6.001 1.203 0.292 0.00 0.00 -0.254 NA ATOM 10 C LIG 1 -6.455 -0.061 0.083 0.00 0.00 +0.071 A ATOM 11 C LIG 1 -5.645 -1.031 -0.508 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -4.341 -0.703 -0.885 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 C LIG 1 -7.846 -0.324 0.510 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.811 0.702 0.484 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -10.133 0.474 0.877 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -10.522 -0.788 1.313 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.588 -1.819 1.359 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.266 -1.588 0.964 0.00 0.00 +0.010 A ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 1.983 0.486 0.410 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 3.318 0.469 0.123 0.00 0.00 +0.121 A ATOM 21 C LIG 1 4.001 -0.509 -0.598 0.00 0.00 +0.046 A ATOM 22 C LIG 1 5.378 -0.389 -0.822 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.091 0.713 -0.331 0.00 0.00 -0.042 A ATOM 24 C LIG 1 5.401 1.690 0.395 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.027 1.567 0.614 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 7.580 0.838 -0.561 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 8.396 -0.036 0.339 0.00 0.00 +0.058 A ATOM 28 C LIG 1 9.053 -1.171 0.047 0.00 0.00 +0.204 A ATOM 29 N LIG 1 9.731 -1.715 1.090 0.00 0.00 -0.287 N ATOM 30 H LIG 1 10.260 -2.569 1.005 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 9.665 -1.040 2.280 0.00 0.00 +0.291 A ATOM 32 O LIG 1 10.195 -1.346 3.333 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 8.662 0.394 2.025 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 9.129 -1.838 -1.132 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 8.613 -1.360 -1.800 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10