REMARK Name = BDB051579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.843 -0.262 -2.159 0.00 0.00 +0.040 C ATOM 2 C LIG 1 0.488 -0.277 -1.431 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -0.526 -1.111 -2.084 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.843 -1.202 -1.657 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.087 -0.609 -0.437 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -1.335 -0.758 0.216 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -2.731 -1.743 -2.310 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -0.166 -1.701 -3.370 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.441 -0.646 -4.283 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.653 0.050 -3.657 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.816 0.734 -1.478 0.00 0.00 +0.153 C BRANCH 11 12 ATOM 12 C LIG 1 4.218 0.640 -2.057 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.707 1.655 -2.895 0.00 0.00 +0.026 A ATOM 14 C LIG 1 5.995 1.569 -3.425 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 6.580 2.824 -4.447 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.811 0.479 -3.133 0.00 0.00 +0.020 A ATOM 17 C LIG 1 6.335 -0.538 -2.307 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.047 -0.459 -1.775 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 2.889 0.409 -0.082 0.00 0.00 -0.370 OA BRANCH 19 20 ATOM 20 C LIG 1 2.798 1.530 0.808 0.00 0.00 +0.179 C BRANCH 20 21 ATOM 21 C LIG 1 4.045 2.421 0.807 0.00 0.00 +0.135 C BRANCH 21 23 ATOM 22 C LIG 1 5.534 1.338 2.432 0.00 0.00 +0.400 C ATOM 23 N LIG 1 5.247 1.694 1.151 0.00 0.00 -0.279 N ATOM 24 H LIG 1 5.727 1.162 0.437 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 4.921 1.712 3.421 0.00 0.00 -0.226 OA BRANCH 22 27 ATOM 26 C LIG 1 6.976 0.050 3.734 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.593 0.493 2.433 0.00 0.00 -0.454 OA ENDBRANCH 22 27 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -3.439 -0.654 0.151 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -3.336 -0.254 1.642 0.00 0.00 +0.027 C BRANCH 29 30 ATOM 30 C LIG 1 -4.534 -0.482 2.587 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -5.575 0.646 2.549 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -6.682 0.420 3.578 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.333 -0.950 3.413 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.300 -2.072 3.461 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.191 -1.861 2.431 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.409 0.243 -0.668 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 N LIG 1 -5.752 -0.330 -0.794 0.00 0.00 -0.328 NA ATOM 38 H LIG 1 -6.304 0.266 -1.411 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -5.664 -1.220 -1.291 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 12