REMARK Name = BDB037410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.991 -2.071 -2.143 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.911 -2.652 -1.469 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.255 -2.080 -0.399 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.937 -2.826 -0.253 0.00 0.00 +0.073 A ATOM 5 N LIG 1 0.965 -3.859 -1.106 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -0.732 -0.850 0.277 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.573 -0.016 -0.702 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.288 -3.888 -1.645 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.482 -0.851 -1.645 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.559 -0.377 -2.026 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.453 -1.315 1.540 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.586 -2.150 1.520 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.222 -2.518 2.708 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.741 -2.048 3.922 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.363 -2.393 5.057 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.631 -1.216 3.972 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.990 -0.851 2.787 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.817 -5.137 -2.073 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.060 -6.144 -2.500 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.438 -7.390 -2.883 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.807 -7.646 -2.817 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.680 -6.660 -2.358 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.189 -5.410 -1.978 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.390 1.019 -0.060 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.338 1.110 -0.412 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.829 2.035 0.675 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -0.620 2.134 0.862 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.764 3.043 1.247 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.262 4.314 1.565 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -3.095 5.296 2.131 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.442 4.983 2.371 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.943 3.713 2.068 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.107 2.742 1.512 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -2.554 6.669 2.441 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -2.469 7.451 1.331 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.323 7.362 3.328 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.303 6.642 2.977 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.038 -1.643 -4.580 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.529 -2.517 -3.429 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.093 -2.554 0.655 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 3.137 -1.705 -0.015 0.00 0.00 -0.016 C ATOM 42 C LIG 1 3.411 -0.433 0.311 0.00 0.00 +0.063 C BRANCH 42 43 ATOM 43 C LIG 1 4.482 0.303 -0.407 0.00 0.00 +0.237 C ATOM 44 N LIG 1 4.613 1.597 0.018 0.00 0.00 -0.311 N ATOM 45 H LIG 1 4.111 1.935 0.832 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.178 -0.209 -1.273 0.00 0.00 -0.271 OA BRANCH 44 47 ATOM 47 C LIG 1 5.717 2.427 -0.427 0.00 0.00 +0.120 C BRANCH 47 48 ATOM 48 C LIG 1 5.542 3.887 0.028 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 N LIG 1 5.170 4.026 1.457 0.00 0.00 -0.307 NA ATOM 50 C LIG 1 6.259 3.592 2.341 0.00 0.00 +0.104 C ATOM 51 C LIG 1 4.840 5.429 1.743 0.00 0.00 +0.104 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12