REMARK Name = BDB061136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.780 0.279 -0.158 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.055 1.652 -0.359 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.012 2.558 -0.399 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.329 2.117 -0.236 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.597 0.756 -0.034 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.535 -0.164 0.004 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.404 2.055 -0.522 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.883 2.908 0.593 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.238 3.546 0.221 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.148 4.477 -0.928 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.438 4.579 -1.606 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.065 4.091 -1.859 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.705 2.588 -1.876 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.930 0.296 0.133 0.00 0.00 -0.219 N ATOM 15 N LIG 1 3.223 -1.012 0.329 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 4.537 -1.140 0.438 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 5.105 0.101 0.339 0.00 0.00 +0.167 A ATOM 18 C LIG 1 4.096 1.021 0.132 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 6.536 0.402 0.390 0.00 0.00 +0.268 C ATOM 20 N LIG 1 7.433 -0.585 0.798 0.00 0.00 -0.292 N ATOM 21 C LIG 1 8.868 -0.331 0.677 0.00 0.00 +0.136 C ATOM 22 C LIG 1 9.628 -1.634 0.414 0.00 0.00 +0.179 C ATOM 23 O LIG 1 9.444 -2.629 1.431 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 8.241 -2.472 2.192 0.00 0.00 +0.179 C ATOM 25 C LIG 1 7.075 -1.879 1.390 0.00 0.00 +0.136 C ATOM 26 O LIG 1 6.936 1.522 0.064 0.00 0.00 -0.268 OA ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 28 ATOM 27 C LIG 1 -1.967 -1.926 0.023 0.00 0.00 +0.250 C ATOM 28 N LIG 1 -1.910 -0.564 -0.140 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.770 -0.042 -0.296 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.027 -2.686 0.225 0.00 0.00 -0.270 OA BRANCH 27 35 ATOM 31 C LIG 1 -6.684 -2.528 -1.834 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -5.594 -2.802 -0.837 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.311 -2.233 -0.949 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -3.955 -1.227 -2.318 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -3.335 -2.505 0.027 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -3.625 -3.380 1.089 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.870 -3.995 1.186 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -5.851 -3.657 0.244 0.00 0.00 +0.148 A ATOM 39 F LIG 1 -7.074 -4.199 0.377 0.00 0.00 -0.203 F BRANCH 37 40 ATOM 40 N LIG 1 -5.191 -4.755 2.321 0.00 0.00 -0.356 N ATOM 41 H LIG 1 -4.405 -5.250 2.733 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 -6.002 -5.354 2.179 0.00 0.00 +0.142 HD ENDBRANCH 37 40 ENDBRANCH 27 35 ENDBRANCH 1 28 TORSDOF 6