REMARK Name = BDB022264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.418 0.354 1.090 0.00 0.00 +0.042 A ATOM 2 C LIG 1 1.184 0.565 0.282 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.906 1.828 -0.271 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.250 1.990 -1.051 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.135 0.928 -1.263 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.899 -0.323 -0.699 0.00 0.00 +0.032 A ATOM 7 N LIG 1 1.785 2.921 -0.012 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.499 4.237 -0.561 0.00 0.00 +0.152 C ATOM 9 C LIG 1 2.897 2.780 0.799 0.00 0.00 +0.253 A ATOM 10 O LIG 1 3.667 3.694 1.091 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 0.259 -0.483 0.075 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.181 1.429 1.329 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 2.683 -0.953 1.508 0.00 0.00 -0.334 N ATOM 14 H LIG 1 2.601 -1.580 0.705 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 3.738 -0.877 3.761 0.00 0.00 +0.036 C ATOM 16 C LIG 1 3.812 -1.433 2.339 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 5.165 -1.282 1.645 0.00 0.00 +0.149 A ATOM 18 N LIG 1 6.092 -0.464 2.179 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 7.250 -0.332 1.492 0.00 0.00 +0.118 A ATOM 20 C LIG 1 7.554 -0.971 0.301 0.00 0.00 -0.008 A ATOM 21 C LIG 1 6.523 -1.788 -0.136 0.00 0.00 +0.118 A ATOM 22 N LIG 1 5.341 -1.966 0.495 0.00 0.00 -0.238 NA BRANCH 20 23 ATOM 23 C LIG 1 8.844 -0.825 -0.472 0.00 0.00 +0.022 C ATOM 24 C LIG 1 9.528 0.517 -0.590 0.00 0.00 +0.009 C ATOM 25 C LIG 1 10.159 -0.575 0.227 0.00 0.00 +0.009 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 -1.788 -1.408 -0.824 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -1.324 -2.307 -0.703 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.180 -1.467 -1.067 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -3.759 -2.579 -1.703 0.00 0.00 +0.110 A ATOM 30 C LIG 1 -5.125 -2.551 -1.954 0.00 0.00 +0.149 A ATOM 31 CL LIG 1 -5.971 -3.843 -2.718 0.00 0.00 -0.061 Cl ATOM 32 N LIG 1 -5.944 -1.526 -1.636 0.00 0.00 -0.229 NA ATOM 33 C LIG 1 -5.379 -0.461 -1.028 0.00 0.00 +0.129 A ATOM 34 C LIG 1 -4.020 -0.396 -0.733 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -6.255 0.705 -0.675 0.00 0.00 +0.265 C ATOM 36 N LIG 1 -7.616 0.606 -0.872 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -8.504 -0.548 -0.916 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -9.654 0.454 -0.763 0.00 0.00 +0.128 C ATOM 39 C LIG 1 -8.625 1.479 -0.279 0.00 0.00 +0.122 C ATOM 40 O LIG 1 -5.741 1.732 -0.233 0.00 0.00 -0.268 OA BRANCH 38 41 ATOM 41 C LIG 1 -10.701 0.077 0.233 0.00 0.00 +0.396 C ATOM 42 F LIG 1 -10.161 -0.272 1.422 0.00 0.00 -0.170 F ATOM 43 F LIG 1 -11.426 -0.970 -0.220 0.00 0.00 -0.170 F ATOM 44 F LIG 1 -11.546 1.111 0.444 0.00 0.00 -0.170 F ENDBRANCH 38 41 ENDBRANCH 33 35 BRANCH 29 45 ATOM 45 C LIG 1 -2.970 -3.708 -2.083 0.00 0.00 +0.104 C ATOM 46 N LIG 1 -2.292 -4.609 -2.356 0.00 0.00 -0.191 NA ENDBRANCH 29 45 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 9