REMARK Name = BDB036159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.800 -0.750 -2.914 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.727 -1.635 -3.051 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.856 -2.740 -3.822 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.051 -2.914 -4.407 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.112 -2.092 -4.291 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.987 -0.989 -3.521 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.497 -1.458 -2.388 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.252 -2.048 -2.784 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.442 -1.041 -1.832 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.649 -0.296 -2.413 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.935 -0.814 -1.775 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.965 -0.510 -0.336 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.666 -0.700 0.333 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.718 -1.621 -0.434 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.878 -0.238 -1.962 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.076 -1.204 0.326 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.513 -0.537 1.652 0.00 0.00 +0.006 C ATOM 18 C LIG 1 4.836 0.978 1.533 0.00 0.00 -0.006 C ATOM 19 C LIG 1 6.110 1.200 0.692 0.00 0.00 +0.015 C ATOM 20 C LIG 1 7.324 0.477 1.350 0.00 0.00 +0.018 C ATOM 21 C LIG 1 6.841 -0.261 2.627 0.00 0.00 -0.001 C ATOM 22 C LIG 1 6.236 0.752 3.619 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.023 -0.441 0.347 0.00 0.00 +0.131 C ATOM 24 C LIG 1 8.947 0.500 -0.367 0.00 0.00 +0.308 C ATOM 25 O LIG 1 9.470 0.295 -1.450 0.00 0.00 -0.251 OA ATOM 26 O LIG 1 9.154 1.614 0.393 0.00 0.00 -0.464 OA ATOM 27 C LIG 1 8.459 1.461 1.631 0.00 0.00 +0.239 C ATOM 28 C LIG 1 5.098 1.529 2.949 0.00 0.00 +0.004 C ATOM 29 C LIG 1 5.736 -1.271 2.253 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -3.657 0.354 -2.090 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.044 1.869 -0.891 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -4.600 1.352 -2.119 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -5.040 1.940 -3.311 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -5.933 3.013 -3.271 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -6.349 3.521 -2.044 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -7.184 4.568 -2.015 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.897 2.975 -0.850 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -5.199 0.568 1.246 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -4.464 1.381 0.368 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -3.314 1.762 0.592 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -5.367 0.348 3.752 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.499 0.193 2.500 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -3.895 -1.208 2.398 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -6.489 -0.113 0.954 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -6.465 -0.992 -0.294 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -7.694 0.825 0.967 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8