REMARK Name = BDB013503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.332 -2.442 -0.649 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.515 -2.194 0.465 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.743 -2.808 0.631 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.187 -3.721 -0.342 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.501 -4.442 -0.225 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.373 -3.970 -1.460 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.863 -3.334 -1.618 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.663 -1.698 -0.751 0.00 0.00 +0.060 C BRANCH 8 13 ATOM 9 N LIG 1 2.029 2.385 -2.032 0.00 0.00 -0.315 N ATOM 10 C LIG 1 2.517 2.192 -0.741 0.00 0.00 +0.252 A ATOM 11 O LIG 1 2.764 3.089 0.060 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 2.737 0.776 -0.336 0.00 0.00 +0.074 A ATOM 13 C LIG 1 2.456 -0.244 -1.166 0.00 0.00 -0.033 A ATOM 14 C LIG 1 1.924 0.057 -2.483 0.00 0.00 +0.022 A ATOM 15 C LIG 1 1.732 1.324 -2.868 0.00 0.00 +0.089 A BRANCH 9 17 ATOM 16 C LIG 1 0.383 4.222 -2.116 0.00 0.00 +0.027 C ATOM 17 C LIG 1 1.778 3.748 -2.489 0.00 0.00 +0.121 C ENDBRANCH 9 17 ENDBRANCH 8 13 BRANCH 8 18 ATOM 18 C LIG 1 3.719 -2.428 -1.597 0.00 0.00 +0.133 C BRANCH 18 19 ATOM 19 C LIG 1 5.098 -1.881 -1.338 0.00 0.00 +0.306 C ATOM 20 O LIG 1 5.685 -1.118 -2.089 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 5.649 -2.325 -0.185 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 5.100 -2.956 0.318 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -1.550 -2.424 1.858 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -1.859 -0.968 1.837 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 -1.367 -0.124 3.233 0.00 0.00 +0.065 S ATOM 26 O LIG 1 -2.439 -0.182 4.201 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -0.043 -0.611 3.572 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -1.171 1.542 2.678 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -2.234 2.237 2.110 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.080 3.577 1.745 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -0.845 4.205 1.901 0.00 0.00 +0.004 A ATOM 32 C LIG 1 0.233 3.500 2.432 0.00 0.00 +0.002 A ATOM 33 O LIG 1 -3.458 1.675 1.891 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 -3.393 0.733 0.807 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -4.710 0.870 0.044 0.00 0.00 +0.053 C ATOM 36 C LIG 1 0.070 2.172 2.832 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -3.244 -0.692 1.353 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8