REMARK Name = BDB057735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 0.441 0.978 0.00 0.00 +0.005 A ATOM 2 C LIG 1 0.517 -0.190 0.044 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.660 0.443 -0.348 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -1.037 1.702 0.177 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.214 2.295 1.141 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.968 1.666 1.543 0.00 0.00 +0.012 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 3.209 -1.395 5.545 0.00 0.00 +0.090 C ATOM 8 C LIG 1 4.123 -1.525 4.395 0.00 0.00 +0.152 A ATOM 9 N LIG 1 3.803 -1.100 3.128 0.00 0.00 -0.196 N ATOM 10 C LIG 1 4.880 -1.438 2.347 0.00 0.00 +0.186 A ATOM 11 C LIG 1 4.847 -1.131 0.936 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.697 -0.489 0.447 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.593 -0.206 1.439 0.00 0.00 +0.100 A ATOM 14 C LIG 1 3.646 -0.113 -0.901 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.717 -0.410 -1.750 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.844 -1.071 -1.262 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.914 -1.428 0.084 0.00 0.00 +0.012 A ATOM 18 N LIG 1 5.812 -1.997 3.087 0.00 0.00 -0.127 NA ATOM 19 N LIG 1 2.658 -0.480 2.716 0.00 0.00 -0.163 NA ATOM 20 N LIG 1 5.333 -2.054 4.381 0.00 0.00 -0.132 NA ENDBRANCH 1 13 BRANCH 4 21 ATOM 21 N LIG 1 -2.243 2.279 -0.283 0.00 0.00 -0.324 N ATOM 22 C LIG 1 -3.357 2.138 0.697 0.00 0.00 +0.133 C ATOM 23 C LIG 1 -3.761 3.496 1.293 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -4.153 4.465 0.306 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -3.486 4.300 -0.955 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -2.099 3.654 -0.821 0.00 0.00 +0.133 C ENDBRANCH 4 21 BRANCH 3 27 ATOM 27 N LIG 1 -1.534 -0.151 -1.329 0.00 0.00 -0.214 N ATOM 28 H LIG 1 -2.237 0.577 -1.530 0.00 0.00 +0.174 HD BRANCH 27 29 ATOM 29 S LIG 1 -2.397 -1.513 -0.776 0.00 0.00 +0.074 S ATOM 30 O LIG 1 -1.519 -2.468 -0.136 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -3.566 -1.000 -0.088 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.943 -2.229 -2.305 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -2.039 -2.733 -3.244 0.00 0.00 +0.068 A ATOM 34 CL LIG 1 -0.323 -2.702 -3.056 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -2.529 -3.296 -4.431 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -3.901 -3.358 -4.677 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.799 -2.859 -3.736 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.325 -2.295 -2.551 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 5