REMARK Name = BDB033264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.921 -1.201 0.924 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.374 0.130 1.147 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.969 -0.495 1.067 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.343 -0.483 -0.332 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.999 -1.221 -0.309 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.939 -0.720 0.706 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.321 -0.737 2.040 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.008 0.046 2.113 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.706 -1.794 1.460 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.224 -1.994 0.727 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.174 -1.527 1.512 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.297 -1.397 2.856 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.473 -1.740 3.400 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.533 -2.228 2.745 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.370 -2.349 1.414 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.236 -2.226 -0.623 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.966 0.044 -1.536 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.640 -1.319 -1.465 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.707 -1.852 -2.363 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.060 -1.021 -3.278 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.352 0.339 -3.298 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.717 1.135 -4.167 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.297 0.882 -2.438 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.317 0.280 -0.779 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -5.979 0.674 -0.671 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.580 1.540 0.106 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -7.841 -0.491 -1.905 0.00 0.00 +0.132 C BRANCH 24 29 ATOM 28 C LIG 1 -9.462 -0.011 0.502 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.280 0.896 0.156 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -8.776 2.243 -0.378 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 2.525 0.579 0.322 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 C LIG 1 3.627 1.136 1.271 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.623 0.171 1.636 0.00 0.00 -0.374 OA ATOM 34 C LIG 1 5.450 -0.259 0.551 0.00 0.00 +0.180 C ATOM 35 C LIG 1 6.244 0.913 -0.047 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.293 2.055 -0.422 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.307 2.386 0.699 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 38 N LIG 1 7.224 1.370 0.962 0.00 0.00 -0.185 NA ATOM 39 H LIG 1 6.843 1.750 1.829 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 S LIG 1 8.658 2.072 0.475 0.00 0.00 +0.062 S ATOM 41 O LIG 1 9.327 2.542 1.665 0.00 0.00 -0.153 OA ATOM 42 O LIG 1 8.401 2.929 -0.660 0.00 0.00 -0.153 OA BRANCH 40 43 ATOM 43 C LIG 1 9.672 0.836 -0.126 0.00 0.00 +0.142 A ATOM 44 C LIG 1 10.258 0.716 -1.366 0.00 0.00 +0.136 A ATOM 45 N LIG 1 10.956 -0.455 -1.326 0.00 0.00 -0.273 N ATOM 46 C LIG 1 11.759 -1.025 -2.381 0.00 0.00 +0.172 C ATOM 47 N LIG 1 10.839 -1.111 -0.153 0.00 0.00 -0.178 NA ATOM 48 C LIG 1 10.066 -0.306 0.584 0.00 0.00 +0.162 A ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10