REMARK Name = BDB013623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.899 -0.885 0.590 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.748 -0.766 1.983 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.833 -1.155 2.948 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.459 -0.267 2.490 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.504 0.111 1.640 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.381 0.002 0.252 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.176 -0.523 -0.248 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.165 -1.408 -0.065 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.288 0.972 0.148 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.463 0.737 -0.648 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.858 -0.569 -0.597 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.191 -1.596 -1.259 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -5.661 -2.913 -1.171 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -6.809 -3.191 -0.428 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.492 -2.159 0.213 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.759 -1.251 -2.237 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -4.126 -0.284 -3.248 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.173 -2.523 -2.613 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.691 -0.522 -1.135 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -7.022 -0.848 0.122 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.026 0.874 -0.725 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.598 2.548 1.657 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.402 2.393 0.726 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.498 0.403 -0.725 0.00 0.00 +0.066 C BRANCH 24 25 ATOM 25 C LIG 1 3.887 -0.150 -0.296 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.849 0.506 0.524 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.696 1.883 1.093 0.00 0.00 +0.046 C ATOM 28 C LIG 1 6.060 -0.186 0.793 0.00 0.00 +0.116 A ATOM 29 N LIG 1 7.156 0.215 1.520 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 8.050 -0.763 1.506 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 7.529 -1.770 0.784 0.00 0.00 -0.247 N ATOM 32 C LIG 1 8.296 -2.973 0.600 0.00 0.00 +0.175 C ATOM 33 C LIG 1 6.283 -1.467 0.308 0.00 0.00 +0.089 A ATOM 34 C LIG 1 5.355 -2.153 -0.464 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.168 -1.472 -0.745 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.377 1.810 -1.438 0.00 0.00 +0.073 C ATOM 37 C LIG 1 3.580 2.032 -2.389 0.00 0.00 +0.023 C ATOM 38 C LIG 1 1.119 1.867 -2.348 0.00 0.00 +0.023 C BRANCH 36 39 ATOM 39 C LIG 1 2.259 3.006 -0.505 0.00 0.00 +0.311 C ATOM 40 O LIG 1 3.015 3.963 -0.449 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 1.165 2.998 0.278 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 1.231 3.833 0.786 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8