REMARK Name = BDB053082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.636 -1.612 0.529 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.756 -1.164 0.495 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.377 -2.113 -0.508 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.401 -2.986 -0.989 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.672 -3.966 -1.925 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.984 -4.063 -2.391 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.981 -3.191 -1.915 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.683 -2.207 -0.967 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.869 -2.674 -0.325 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.907 -3.281 -0.506 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.429 -1.313 1.874 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.381 -2.537 2.575 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.994 -2.679 3.824 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.667 -1.602 4.391 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.421 -1.776 5.927 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.733 -0.384 3.721 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.120 -0.241 2.472 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.639 -1.095 1.444 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.369 2.446 -0.257 0.00 0.00 +0.059 A ATOM 20 C LIG 1 3.765 1.192 -0.731 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.244 0.043 -0.139 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.319 0.142 0.915 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.966 1.406 1.406 0.00 0.00 +0.006 A ATOM 24 C LIG 1 2.484 2.558 0.817 0.00 0.00 +0.015 A BRANCH 19 26 ATOM 25 O LIG 1 2.967 4.511 -1.328 0.00 0.00 -0.245 OA ATOM 26 C LIG 1 3.775 3.675 -0.961 0.00 0.00 +0.337 C BRANCH 26 27 ATOM 27 O LIG 1 5.109 3.769 -1.123 0.00 0.00 -0.477 OA ATOM 28 H LIG 1 5.614 3.050 -0.696 0.00 0.00 +0.295 HD ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 29 ATOM 29 O LIG 1 -0.840 0.203 0.079 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.431 0.521 -1.253 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -0.720 1.984 -1.571 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -0.817 3.015 -0.460 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.066 2.553 -1.154 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -0.170 2.428 -2.906 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 1.245 2.502 -2.842 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 1.466 3.318 -2.350 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10