REMARK Name = BDB036111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.755 0.318 1.497 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 0.982 -0.768 2.117 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.416 -0.955 1.524 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.188 0.361 1.614 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.748 0.705 3.012 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -3.030 0.935 2.404 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.665 0.249 1.190 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.408 1.495 0.937 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.000 1.583 1.539 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.739 2.160 2.447 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.939 2.320 1.760 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.514 3.573 1.801 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.021 4.599 2.518 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.902 4.328 3.200 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.236 3.163 3.200 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.569 1.347 1.033 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.063 0.247 1.706 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.275 -0.920 0.957 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.733 -2.097 1.560 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.018 -2.086 2.916 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.460 -3.204 3.506 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.856 -0.931 3.676 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -6.385 0.240 3.072 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.973 -0.960 -0.482 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.909 -0.447 -1.406 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -4.903 -1.480 -0.793 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.525 -0.597 -2.834 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.001 0.502 -3.782 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.882 -1.985 -3.377 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.261 0.021 -0.988 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.454 1.529 -1.150 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.416 -0.776 -1.592 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.253 0.028 0.142 0.00 0.00 +0.088 C BRANCH 33 41 ATOM 34 C LIG 1 8.378 -0.531 -1.543 0.00 0.00 +0.076 C ATOM 35 C LIG 1 8.015 -1.877 -2.148 0.00 0.00 +0.144 C ATOM 36 O LIG 1 8.605 -2.383 -3.099 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 6.890 -2.568 -1.425 0.00 0.00 +0.082 C ATOM 38 C LIG 1 6.205 -1.418 -0.669 0.00 0.00 -0.021 C ATOM 39 C LIG 1 5.150 -0.716 -1.567 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.756 -1.325 -1.404 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.218 -1.179 0.037 0.00 0.00 +0.003 C ATOM 42 C LIG 1 4.365 -1.097 1.063 0.00 0.00 +0.005 C ATOM 43 C LIG 1 5.550 -1.954 0.628 0.00 0.00 +0.007 C ATOM 44 C LIG 1 7.396 -0.474 -0.347 0.00 0.00 +0.026 C BRANCH 34 45 ATOM 45 C LIG 1 8.139 0.570 -2.595 0.00 0.00 +0.176 C BRANCH 45 47 ATOM 46 C LIG 1 8.445 2.662 -1.479 0.00 0.00 +0.194 C ATOM 47 O LIG 1 8.944 1.741 -2.436 0.00 0.00 -0.382 OA ENDBRANCH 45 47 ENDBRANCH 34 45 BRANCH 34 48 ATOM 48 C LIG 1 9.850 -0.619 -1.099 0.00 0.00 +0.176 C BRANCH 48 49 ATOM 49 O LIG 1 10.126 0.283 -0.024 0.00 0.00 -0.382 OA ATOM 50 C LIG 1 11.503 0.257 0.330 0.00 0.00 +0.194 C ENDBRANCH 48 49 ENDBRANCH 34 48 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 12