REMARK Name = BDB055960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 0.728 -0.925 0.00 0.00 +0.136 C ATOM 2 N LIG 1 1.025 0.768 -0.735 0.00 0.00 -0.227 N ATOM 3 C LIG 1 1.721 -0.032 0.152 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.909 -1.346 -0.274 0.00 0.00 -0.282 N ATOM 5 C LIG 1 2.492 -2.324 0.648 0.00 0.00 +0.128 C ATOM 6 C LIG 1 1.946 -3.738 0.394 0.00 0.00 +0.127 C ATOM 7 N LIG 1 2.041 -4.155 -1.015 0.00 0.00 -0.299 N ATOM 8 C LIG 1 1.828 -5.459 -1.450 0.00 0.00 +0.213 C ATOM 9 O LIG 1 1.990 -5.801 -2.619 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 1.386 -6.468 -0.409 0.00 0.00 +0.109 C ATOM 11 C LIG 1 2.423 -3.122 -1.987 0.00 0.00 +0.127 C ATOM 12 C LIG 1 1.786 -1.762 -1.680 0.00 0.00 +0.128 C ATOM 13 O LIG 1 2.133 0.354 1.238 0.00 0.00 -0.252 OA ATOM 14 C LIG 1 1.498 2.071 -1.220 0.00 0.00 +0.096 C ATOM 15 C LIG 1 2.875 1.861 -1.905 0.00 0.00 +0.040 C ATOM 16 C LIG 1 0.333 2.382 -2.290 0.00 0.00 +0.111 C ATOM 17 C LIG 1 0.594 1.794 -3.702 0.00 0.00 +0.044 C ATOM 18 N LIG 1 -0.842 1.577 -1.776 0.00 0.00 -0.255 NA ENDROOT BRANCH 14 19 ATOM 19 C LIG 1 1.581 3.115 -0.059 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.810 3.644 0.389 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.864 4.589 1.428 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.692 5.014 2.052 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 1.763 6.148 3.343 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 0.465 4.518 1.636 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.414 3.581 0.597 0.00 0.00 +0.007 A ENDBRANCH 14 19 BRANCH 16 26 ATOM 26 C LIG 1 -0.031 3.861 -2.512 0.00 0.00 -0.018 A ATOM 27 C LIG 1 0.952 4.829 -2.791 0.00 0.00 +0.007 A ATOM 28 C LIG 1 0.607 6.168 -2.999 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.726 6.556 -2.952 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -1.150 8.200 -3.218 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -1.721 5.618 -2.699 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -1.374 4.281 -2.481 0.00 0.00 +0.007 A ENDBRANCH 16 26 BRANCH 1 34 ATOM 33 C LIG 1 -1.440 -0.103 1.179 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -1.190 -0.245 -0.189 0.00 0.00 +0.057 A ATOM 35 C LIG 1 -1.736 -1.321 -0.888 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -2.452 -2.312 -0.210 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -2.653 -2.248 1.179 0.00 0.00 -0.038 A ATOM 38 C LIG 1 -2.155 -1.113 1.848 0.00 0.00 +0.050 A BRANCH 37 39 ATOM 39 C LIG 1 -3.426 -3.333 1.955 0.00 0.00 -0.013 C ATOM 40 C LIG 1 -2.765 -3.651 3.318 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -3.513 -4.679 1.194 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -4.869 -2.827 2.201 0.00 0.00 +0.015 C ENDBRANCH 37 39 BRANCH 33 43 ATOM 43 O LIG 1 -0.958 1.028 1.766 0.00 0.00 -0.492 OA BRANCH 43 45 ATOM 44 C LIG 1 -0.260 0.832 4.066 0.00 0.00 +0.048 C ATOM 45 C LIG 1 -1.308 1.352 3.111 0.00 0.00 +0.226 C ENDBRANCH 43 45 ENDBRANCH 33 43 ENDBRANCH 1 34 TORSDOF 6