REMARK Name = BDB042058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.386 -1.892 -1.516 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.866 -1.470 -1.088 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.030 -2.268 -1.475 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.333 -1.461 -1.345 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.617 -0.979 0.033 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.356 -0.764 0.787 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.111 -0.447 -0.066 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.571 -2.936 -2.137 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.836 -0.012 0.247 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.115 1.018 -0.345 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.475 2.160 -0.545 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.812 0.462 -0.716 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.821 -0.900 -0.413 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.704 -1.680 -0.667 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.572 -1.056 -1.218 0.00 0.00 +0.040 A ATOM 16 C LIG 1 1.585 0.313 -1.548 0.00 0.00 +0.052 A ATOM 17 C LIG 1 2.718 1.078 -1.284 0.00 0.00 +0.137 A ATOM 18 F LIG 1 2.718 2.381 -1.584 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.149 -1.291 0.140 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 11.148 1.454 0.330 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.971 1.109 0.386 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.354 0.525 -0.692 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.915 0.434 -1.528 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.100 -0.039 -0.744 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.741 -0.665 -1.741 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.265 0.055 0.542 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.671 1.282 1.358 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.161 1.217 1.657 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.498 0.225 0.027 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.759 0.059 -0.835 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.631 -1.034 -0.662 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -7.779 -1.159 -1.445 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -8.065 -0.193 -2.401 0.00 0.00 +0.123 A ATOM 34 F LIG 1 -9.166 -0.314 -3.153 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -7.224 0.897 -2.590 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -6.075 1.025 -1.808 0.00 0.00 +0.008 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.911 0.688 1.434 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.250 -0.230 2.447 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -5.640 0.216 3.711 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.702 1.580 3.967 0.00 0.00 +0.123 A ATOM 41 F LIG 1 -6.075 2.007 5.180 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -5.383 2.507 2.983 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -4.991 2.064 1.718 0.00 0.00 +0.008 A ENDBRANCH 29 37 ENDBRANCH 5 29 TORSDOF 5