REMARK Name = BDB033210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.777 0.809 1.094 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.046 0.299 -0.221 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.525 0.024 -0.345 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.101 -1.391 0.067 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.429 -1.451 0.142 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.123 -0.888 -1.027 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.210 -0.515 -2.110 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.090 0.440 -1.688 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.404 1.087 0.779 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.976 1.604 1.835 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.587 1.654 1.878 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.955 2.511 2.714 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.717 3.327 3.458 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.054 3.378 3.459 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.657 2.508 2.628 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.684 0.780 1.011 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.731 -1.293 0.559 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.026 -0.479 1.464 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.714 -0.988 2.731 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.078 -2.296 3.069 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.735 -3.096 2.140 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.058 -4.354 2.466 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.053 -2.615 0.879 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.172 -0.191 -1.166 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.974 -0.832 -0.814 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.056 -1.059 -1.603 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.030 1.057 0.859 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.334 0.087 -0.281 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.044 -1.172 0.215 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.261 0.280 -2.571 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.407 -0.386 -3.335 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.329 1.806 -2.656 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 3.067 0.191 -0.687 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.282 -0.254 0.174 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.060 -1.257 -0.503 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.191 -0.736 -1.202 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.223 -0.219 -0.184 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.540 0.551 0.961 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.126 0.969 0.582 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.942 -1.366 0.436 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 7.324 -2.165 0.612 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.367 -1.876 -0.297 0.00 0.00 +0.062 S ATOM 43 O LIG 1 9.198 -1.806 -1.730 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 9.795 -3.075 0.382 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 10.585 -0.731 0.060 0.00 0.00 +0.143 A ATOM 46 C LIG 1 11.537 -0.186 -0.771 0.00 0.00 +0.142 A ATOM 47 N LIG 1 12.265 0.671 0.012 0.00 0.00 -0.209 N ATOM 48 N LIG 1 11.814 0.729 1.294 0.00 0.00 -0.173 NA ATOM 49 C LIG 1 10.804 -0.148 1.315 0.00 0.00 +0.163 A BRANCH 47 50 ATOM 50 C LIG 1 13.402 1.479 -0.422 0.00 0.00 +0.464 C ATOM 51 F LIG 1 13.040 2.329 -1.422 0.00 0.00 -0.183 F ATOM 52 F LIG 1 14.398 0.697 -0.920 0.00 0.00 -0.183 F ENDBRANCH 47 50 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12