REMARK Name = BDB013504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.145 -1.604 -1.863 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.151 -1.148 -1.567 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.173 -2.027 -1.163 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.897 -3.406 -1.088 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.941 -4.400 -0.654 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.395 -3.862 -1.392 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.404 -2.975 -1.770 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.262 -0.633 -2.253 0.00 0.00 +0.060 C BRANCH 8 13 ATOM 9 N LIG 1 3.947 1.935 0.812 0.00 0.00 -0.315 N ATOM 10 C LIG 1 2.875 1.140 1.204 0.00 0.00 +0.252 A ATOM 11 O LIG 1 2.385 1.115 2.331 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 2.296 0.265 0.148 0.00 0.00 +0.074 A ATOM 13 C LIG 1 2.775 0.251 -1.111 0.00 0.00 -0.033 A ATOM 14 C LIG 1 3.927 1.091 -1.406 0.00 0.00 +0.022 A ATOM 15 C LIG 1 4.463 1.883 -0.470 0.00 0.00 +0.089 A BRANCH 9 16 ATOM 16 C LIG 1 4.596 2.784 1.810 0.00 0.00 +0.124 C BRANCH 16 18 ATOM 17 C LIG 1 6.390 2.921 3.579 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.747 2.056 2.506 0.00 0.00 +0.018 C ENDBRANCH 16 18 ENDBRANCH 9 16 ENDBRANCH 8 13 BRANCH 8 19 ATOM 19 C LIG 1 1.826 0.173 -3.496 0.00 0.00 +0.133 C BRANCH 19 20 ATOM 20 C LIG 1 2.671 -0.235 -4.671 0.00 0.00 +0.306 C ATOM 21 O LIG 1 3.654 0.387 -5.040 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 2.262 -1.379 -5.260 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 1.470 -1.784 -4.856 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -2.525 -1.448 -0.782 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -2.819 -1.552 0.667 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -4.454 -1.650 1.085 0.00 0.00 +0.065 S ATOM 27 O LIG 1 -4.548 -1.790 2.523 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -5.059 -2.628 0.203 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -5.154 -0.073 0.672 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -4.421 1.116 0.614 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -5.058 2.285 0.177 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -6.412 2.283 -0.164 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.143 1.102 -0.088 0.00 0.00 +0.002 A ATOM 34 O LIG 1 -3.091 1.288 0.875 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 -2.596 0.577 2.017 0.00 0.00 +0.186 C ATOM 36 C LIG 1 -1.552 1.472 2.684 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -6.516 -0.074 0.320 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -1.949 -0.737 1.561 0.00 0.00 +0.154 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9