REMARK Name = BDB033283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.791 1.716 0.632 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.270 0.381 0.503 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.866 0.952 0.812 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.014 1.292 -0.426 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.103 0.264 -0.588 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.027 0.238 0.557 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.377 0.562 1.839 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.091 0.140 1.857 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.639 2.173 1.361 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.497 1.880 -1.111 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.453 2.446 -0.384 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.070 3.725 -0.599 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.736 4.421 -1.532 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.759 3.974 -2.271 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.130 2.705 -2.022 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.952 0.621 -0.834 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.726 -1.501 -1.556 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.996 -0.331 -1.832 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.300 -0.240 -3.045 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.358 -1.291 -3.965 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.082 -2.440 -3.665 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.117 -3.445 -4.548 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.757 -2.566 -2.460 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -8.570 0.572 -1.691 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -8.574 -0.791 -1.009 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -7.513 -0.889 0.025 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -6.389 -1.679 -0.249 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -5.888 -2.490 0.522 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -8.055 -0.875 1.394 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -7.030 -0.784 2.525 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -9.034 -2.051 1.570 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.951 -2.211 0.467 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -9.977 -1.083 -0.414 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.230 1.056 0.314 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.308 1.030 1.438 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.685 -0.291 1.855 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.374 -1.052 0.856 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.696 -0.370 0.476 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.444 1.081 0.052 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.560 1.828 1.052 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.604 -0.341 1.661 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.059 -0.206 2.522 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.615 -1.650 1.902 0.00 0.00 +0.095 S ATOM 44 O LIG 1 8.117 -2.781 1.163 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.879 -1.687 3.317 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.988 -1.066 1.177 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 10.387 -0.303 1.717 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.032 -0.917 -0.271 0.00 0.00 +0.110 C BRANCH 48 49 ATOM 49 C LIG 1 11.433 -0.735 -0.784 0.00 0.00 +0.005 C ATOM 50 C LIG 1 12.645 -1.279 -0.065 0.00 0.00 +0.005 C ATOM 51 C LIG 1 12.419 0.209 -0.137 0.00 0.00 +0.005 C ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 11