REMARK Name = BDB014127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.754 -0.542 0.093 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.721 -0.020 -1.222 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.694 0.890 -1.517 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.566 1.402 -2.751 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.741 1.251 -0.564 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.227 2.117 -0.902 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.766 0.722 0.727 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.782 -0.186 1.050 0.00 0.00 +0.021 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -4.173 -2.368 -0.334 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.810 -1.521 0.475 0.00 0.00 +0.246 C ATOM 11 N LIG 1 -4.335 -1.379 1.746 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -4.126 -0.544 2.279 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 C LIG 1 -5.385 -2.224 2.223 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -5.725 -2.269 3.688 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -5.067 -3.449 3.034 0.00 0.00 +0.024 C ENDBRANCH 11 13 ENDBRANCH 1 10 BRANCH 2 16 ATOM 16 N LIG 1 -3.730 -0.376 -2.144 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -4.103 -1.322 -1.991 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.309 0.270 -3.251 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.936 -0.505 -4.242 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.987 -1.840 -4.097 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.512 0.061 -5.377 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -5.464 1.441 -5.541 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -6.311 2.315 -7.224 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.851 2.241 -4.577 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.276 1.655 -3.441 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 7 26 ATOM 26 C LIG 1 0.294 1.100 1.732 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 1.621 0.425 1.498 0.00 0.00 -0.003 A ATOM 28 C LIG 1 2.737 1.165 1.112 0.00 0.00 +0.168 A ATOM 29 F LIG 1 2.646 2.490 0.931 0.00 0.00 -0.202 F ATOM 30 C LIG 1 3.949 0.509 0.906 0.00 0.00 +0.175 A ATOM 31 N LIG 1 4.119 -0.817 1.063 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 3.031 -1.521 1.440 0.00 0.00 +0.113 A ATOM 33 C LIG 1 1.781 -0.956 1.668 0.00 0.00 +0.026 A BRANCH 30 34 ATOM 34 N LIG 1 5.139 1.216 0.588 0.00 0.00 -0.187 N ATOM 35 H LIG 1 4.935 2.014 -0.012 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 5.885 1.846 1.951 0.00 0.00 +0.111 S ATOM 37 O LIG 1 5.304 3.144 2.204 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 6.013 0.861 2.997 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 7.427 2.131 1.320 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 7.962 2.647 2.020 0.00 0.00 +0.150 HD BRANCH 39 41 ATOM 41 C LIG 1 8.139 0.929 0.852 0.00 0.00 +0.078 C ATOM 42 C LIG 1 9.440 1.070 0.110 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.211 0.595 -0.609 0.00 0.00 +0.022 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10