REMARK Name = BDB033224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.079 -1.796 -1.013 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.922 -0.890 0.093 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.485 -0.629 -0.410 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.347 0.600 -1.326 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.123 1.014 -1.489 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.009 -0.136 -1.334 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.984 -0.670 0.032 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.588 -0.627 0.674 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.657 -1.980 -1.147 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.344 -2.669 -0.709 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.018 -2.847 -1.090 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.595 -4.035 -1.579 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.487 -5.035 -1.631 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.769 -4.973 -1.247 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.167 -3.775 -0.783 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.855 -1.497 -0.231 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.595 0.724 -0.605 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.237 -0.527 -1.138 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.293 -0.710 -2.526 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.661 0.350 -3.360 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.961 1.592 -2.811 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.295 2.606 -3.620 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.919 1.797 -1.441 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.458 0.558 1.733 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -5.476 0.985 0.836 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.471 1.595 1.202 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.010 -1.158 0.736 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.862 0.193 1.430 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.635 1.291 0.702 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.133 0.773 3.156 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -6.385 2.196 3.649 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.990 2.302 4.945 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.722 2.450 3.642 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.362 0.071 -1.874 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.202 1.271 -1.345 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.590 1.155 0.030 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.548 0.125 0.301 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.855 0.321 -0.480 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.553 0.511 -1.968 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.444 1.534 -2.208 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.553 1.506 0.074 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.146 2.404 -0.185 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.218 1.542 0.044 0.00 0.00 +0.097 S ATOM 44 O LIG 1 9.665 1.097 -1.252 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.623 2.811 0.598 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.542 0.332 1.169 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 10.938 -0.076 1.526 0.00 0.00 +0.112 C ATOM 48 C LIG 1 10.745 0.473 2.946 0.00 0.00 +0.034 C ATOM 49 C LIG 1 9.243 0.465 2.630 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12