REMARK Name = BDB030429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.224 0.356 1.727 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -1.225 -0.613 1.480 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -0.787 -1.903 1.150 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.670 -2.889 0.925 0.00 0.00 -0.200 F ATOM 5 C LIG 1 0.571 -2.223 1.099 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.937 -3.474 0.780 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.555 -1.274 1.381 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.145 0.027 1.694 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -0.003 2.801 1.451 0.00 0.00 -0.191 N ATOM 10 H LIG 1 -0.520 3.670 1.551 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -0.624 1.743 2.074 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -1.497 1.923 2.921 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 1.734 3.181 -0.017 0.00 0.00 +0.226 C ATOM 14 O LIG 1 0.466 2.545 0.138 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 -2.588 -0.249 1.517 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -2.791 0.515 2.174 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.706 -0.609 0.742 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.989 -0.271 1.200 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.120 0.402 2.356 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.144 -0.604 0.492 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -6.069 -1.302 -0.719 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -4.788 -1.661 -1.169 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.627 -1.319 -0.456 0.00 0.00 +0.026 A BRANCH 21 24 ATOM 24 C LIG 1 -7.312 -1.673 -1.491 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -8.275 -0.593 -1.930 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.440 -1.302 -2.951 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 27 ATOM 27 C LIG 1 3.016 -1.645 1.345 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 3.724 -1.221 0.085 0.00 0.00 -0.003 A ATOM 29 C LIG 1 4.724 -0.249 0.117 0.00 0.00 +0.168 A ATOM 30 F LIG 1 5.087 0.298 1.287 0.00 0.00 -0.202 F ATOM 31 C LIG 1 5.367 0.096 -1.069 0.00 0.00 +0.173 A ATOM 32 N LIG 1 5.113 -0.485 -2.259 0.00 0.00 -0.236 NA ATOM 33 C LIG 1 4.135 -1.417 -2.274 0.00 0.00 +0.113 A ATOM 34 C LIG 1 3.424 -1.812 -1.149 0.00 0.00 +0.026 A BRANCH 31 35 ATOM 35 N LIG 1 6.464 0.983 -1.168 0.00 0.00 -0.202 N ATOM 36 H LIG 1 6.801 1.009 -2.131 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.278 2.535 -0.570 0.00 0.00 +0.041 S ATOM 38 O LIG 1 4.910 2.769 -0.164 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 6.928 3.405 -1.529 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 7.316 2.489 0.875 0.00 0.00 +0.218 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9