REMARK Name = BDB033346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.608 -1.916 -0.989 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.901 -0.716 -1.391 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.855 -1.026 -0.301 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.606 -0.926 -0.739 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.027 0.542 -0.776 0.00 0.00 +0.085 C ATOM 6 N LIG 1 0.849 1.249 0.500 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.560 1.134 0.943 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.073 -0.312 1.037 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.408 -2.461 -0.389 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.712 -2.480 -2.070 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.330 -2.638 -1.979 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.650 -3.435 -2.836 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.367 -4.047 -3.791 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.694 -3.945 -3.976 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.338 -3.143 -3.105 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.460 -1.678 -1.251 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.596 -1.020 1.038 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.546 -2.042 0.076 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.667 -3.376 0.492 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.798 -3.674 1.852 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.818 -2.644 2.789 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.945 -2.941 4.089 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.712 -1.319 2.400 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.498 1.083 0.056 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.440 0.397 0.668 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.366 0.913 0.971 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.271 0.536 -1.622 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.840 0.489 -0.154 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.892 1.124 0.760 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.306 2.513 -0.278 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.107 3.391 0.963 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.187 2.725 -1.303 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 1.775 0.832 1.577 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.306 0.901 1.312 0.00 0.00 +0.132 C ATOM 35 O LIG 1 3.722 -0.257 0.570 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.767 -0.042 -0.386 0.00 0.00 +0.180 C ATOM 37 C LIG 1 5.883 0.857 0.162 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.316 2.229 0.566 0.00 0.00 +0.025 C ATOM 39 C LIG 1 3.788 2.226 0.718 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.482 0.232 1.371 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.777 -0.246 1.939 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 7.777 -0.807 1.175 0.00 0.00 +0.097 S ATOM 43 O LIG 1 8.003 -1.433 2.454 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 7.582 -1.578 -0.028 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.015 0.293 0.912 0.00 0.00 -0.165 NA ATOM 46 C LIG 1 10.461 -0.020 1.204 0.00 0.00 +0.123 C ATOM 47 C LIG 1 10.844 0.861 0.061 0.00 0.00 +0.046 C ATOM 48 C LIG 1 11.957 0.490 -0.853 0.00 0.00 +0.171 C ATOM 49 O LIG 1 12.565 1.805 -0.659 0.00 0.00 -0.378 OA ATOM 50 C LIG 1 11.538 2.156 0.317 0.00 0.00 +0.171 C ATOM 51 C LIG 1 9.424 0.875 -0.413 0.00 0.00 +0.123 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11