REMARK Name = BDB042922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.676 1.356 -0.237 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.487 1.054 -1.061 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.389 0.707 -0.045 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.824 1.676 -0.030 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -1.481 0.777 -1.015 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -0.669 -0.340 -0.464 0.00 0.00 +0.094 C ATOM 7 C LIG 1 1.103 0.516 1.284 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.276 1.485 1.165 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.822 2.563 -0.121 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.585 2.300 -0.730 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.261 2.970 -1.857 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.148 3.884 -2.288 0.00 0.00 +0.247 A ATOM 13 N LIG 1 5.310 4.205 -1.690 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.659 3.527 -0.581 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 5.202 1.825 0.993 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 7.340 0.783 0.528 0.00 0.00 +0.082 A ATOM 17 C LIG 1 6.554 1.723 1.208 0.00 0.00 +0.143 A ATOM 18 C LIG 1 7.129 2.542 2.186 0.00 0.00 +0.050 A ATOM 19 C LIG 1 8.500 2.464 2.432 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.283 1.572 1.701 0.00 0.00 +0.124 A ATOM 21 F LIG 1 10.601 1.514 1.933 0.00 0.00 -0.205 F ATOM 22 C LIG 1 8.720 0.737 0.742 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 6.087 -1.247 -0.207 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.769 -0.068 -0.523 0.00 0.00 +0.250 C ATOM 25 O LIG 1 6.934 0.328 -1.676 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 6.046 -1.963 1.089 0.00 0.00 +0.070 C ATOM 27 C LIG 1 7.424 -2.300 1.658 0.00 0.00 +0.028 C ATOM 28 C LIG 1 5.149 -1.297 2.127 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 6.349 -2.954 -1.984 0.00 0.00 +0.024 C ATOM 30 C LIG 1 5.437 -1.924 -1.334 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -2.932 0.606 -0.763 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -3.769 1.888 -1.125 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -3.520 2.402 -2.548 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.622 3.038 -0.124 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.487 -0.575 -1.620 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -3.382 -1.992 -1.034 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -3.937 -2.171 0.390 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 -5.228 -1.508 0.639 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -5.503 -1.487 2.079 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -6.338 -2.155 -0.106 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 C LIG 1 -7.609 -1.272 -0.223 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 -7.292 -0.099 -0.993 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -8.029 1.044 -0.588 0.00 0.00 +0.194 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -8.729 -2.051 -0.940 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 -9.148 -3.213 -0.221 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -10.076 -2.918 0.814 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17