REMARK Name = BDB033309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.048 -1.932 -0.151 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.467 -2.282 1.116 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.450 -1.139 0.871 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.846 -1.639 0.209 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.907 -0.546 0.272 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.282 -0.176 1.647 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.205 -0.439 2.624 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.186 -0.188 2.044 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.531 -0.600 -0.101 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.011 -1.714 -1.603 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.297 -2.382 -0.611 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.758 -3.538 -0.074 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.908 -4.030 -0.550 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.649 -3.492 -1.524 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.160 -2.349 -2.045 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.542 -0.534 -2.126 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.314 1.127 -1.822 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.463 0.354 -2.630 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.471 0.531 -4.019 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.348 1.451 -4.597 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.188 2.207 -3.784 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.024 3.093 -4.343 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.173 2.067 -2.402 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.241 0.364 0.353 0.00 0.00 -0.294 N ATOM 25 C LIG 1 -5.250 1.063 -0.351 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.320 1.669 0.174 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.905 -0.403 2.333 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.166 0.305 1.831 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.333 1.681 2.480 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.402 -0.293 -0.282 0.00 0.00 +0.123 C BRANCH 30 31 ATOM 31 C LIG 1 -8.688 0.534 -0.234 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -9.425 0.333 1.018 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -10.007 0.163 2.007 0.00 0.00 -0.197 NA ENDBRANCH 31 32 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 3.538 -0.810 2.107 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.857 -0.335 1.440 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.080 -1.034 0.204 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.531 -0.220 -0.886 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.700 0.684 -0.473 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.315 1.584 0.711 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.972 1.190 1.327 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.848 -0.166 -0.046 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.524 -1.052 0.356 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.021 -0.522 -1.190 0.00 0.00 +0.097 S ATOM 44 O LIG 1 9.736 -1.665 -0.678 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.397 -0.524 -2.491 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.997 0.812 -1.056 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 10.595 1.377 0.173 0.00 0.00 +0.112 C ATOM 48 C LIG 1 10.763 2.732 -0.534 0.00 0.00 +0.034 C ATOM 49 C LIG 1 9.824 2.168 -1.615 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13