REMARK Name = BDB043826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.128 1.761 1.748 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.929 0.665 1.469 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.100 -0.073 2.683 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.437 0.637 3.687 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.393 0.213 5.023 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.063 -0.971 5.343 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.763 -1.691 4.378 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.028 -1.542 6.969 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.800 -1.243 3.052 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.897 1.755 3.103 0.00 0.00 -0.350 N ATOM 11 H LIG 1 -0.353 2.456 3.593 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 2.883 1.429 0.074 0.00 0.00 +0.075 C ATOM 13 C LIG 1 1.461 1.153 0.610 0.00 0.00 +0.127 C ATOM 14 N LIG 1 0.729 2.392 0.379 0.00 0.00 -0.295 N ATOM 15 C LIG 1 -0.510 2.732 0.875 0.00 0.00 +0.264 C ATOM 16 O LIG 1 -1.040 3.810 0.612 0.00 0.00 -0.268 OA ATOM 17 C LIG 1 1.451 3.253 -0.535 0.00 0.00 +0.110 C ATOM 18 C LIG 1 2.559 2.374 -1.100 0.00 0.00 +0.039 C BRANCH 12 19 ATOM 19 N LIG 1 3.664 0.225 -0.285 0.00 0.00 -0.301 NA ATOM 20 C LIG 1 3.825 -0.652 0.883 0.00 0.00 +0.105 C BRANCH 19 21 ATOM 21 C LIG 1 4.978 0.589 -0.856 0.00 0.00 +0.085 C BRANCH 21 22 ATOM 22 C LIG 1 5.875 -0.580 -1.306 0.00 0.00 +0.031 C BRANCH 22 23 ATOM 23 C LIG 1 5.213 -1.473 -2.366 0.00 0.00 +0.085 C BRANCH 23 25 ATOM 24 C LIG 1 7.289 -2.291 -3.368 0.00 0.00 +0.104 C ATOM 25 N LIG 1 6.027 -2.656 -2.719 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 5.253 -3.537 -3.608 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 2 27 ATOM 27 C LIG 1 -2.491 0.313 0.048 0.00 0.00 +0.079 A ATOM 28 N LIG 1 -3.069 1.199 -0.842 0.00 0.00 -0.325 N ATOM 29 C LIG 1 -3.405 0.497 -1.970 0.00 0.00 +0.200 A ATOM 30 N LIG 1 -3.161 -0.782 -1.833 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -2.595 -0.920 -0.583 0.00 0.00 +0.097 A BRANCH 31 32 ATOM 32 C LIG 1 -2.116 -2.217 -0.136 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.932 -3.345 -0.312 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -2.501 -4.607 0.103 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -1.242 -4.755 0.686 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.411 -3.646 0.843 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -0.844 -2.385 0.427 0.00 0.00 +0.010 A ENDBRANCH 31 32 BRANCH 28 38 ATOM 38 C LIG 1 -3.515 2.562 -0.582 0.00 0.00 +0.158 C BRANCH 38 39 ATOM 39 C LIG 1 -5.016 2.724 -0.743 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -5.551 3.563 -1.733 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -6.937 3.731 -1.841 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -7.792 3.059 -0.966 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -9.488 3.276 -1.099 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -7.275 2.224 0.020 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -5.892 2.056 0.130 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 2 27 TORSDOF 10