REMARK Name = BDB038113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.009 2.419 -3.297 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.983 3.457 -3.466 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.788 3.213 -2.501 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.140 2.538 -1.229 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 2.537 2.830 -0.857 0.00 0.00 +0.103 C ATOM 6 C LIG 1 3.582 2.419 -1.938 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 2.773 -1.157 -3.753 0.00 0.00 +0.147 A ATOM 8 C LIG 1 1.862 -1.256 -4.794 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 1.360 -2.753 -5.476 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.378 -0.071 -5.285 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.739 1.134 -4.809 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.615 1.169 -3.788 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.142 0.048 -3.264 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 3.297 -2.354 -3.189 0.00 0.00 -0.298 N ATOM 15 H LIG 1 3.517 -3.008 -3.933 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 5.620 -1.105 2.374 0.00 0.00 +0.186 A ATOM 17 C LIG 1 6.554 -2.291 2.447 0.00 0.00 +0.293 A ATOM 18 O LIG 1 7.267 -2.423 3.444 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.560 -3.183 1.378 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.461 -4.325 1.442 0.00 0.00 +0.152 C ATOM 21 C LIG 1 5.734 -2.996 0.232 0.00 0.00 +0.052 A ATOM 22 C LIG 1 4.886 -1.884 0.176 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.077 -1.665 -0.952 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.111 -2.526 -2.053 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.927 -3.659 -1.966 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.736 -3.888 -0.847 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.837 -0.945 1.294 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 5.663 -0.266 3.469 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 4.857 0.907 3.471 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 6.273 1.734 6.906 0.00 0.00 +0.128 C ATOM 31 N LIG 1 5.811 1.066 5.718 0.00 0.00 -0.316 N ATOM 32 H LIG 1 6.249 0.189 5.444 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 5.123 1.735 4.728 0.00 0.00 +0.250 C ATOM 34 O LIG 1 4.730 2.894 4.835 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.201 2.807 -0.128 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 C LIG 1 -1.197 2.131 -0.182 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -1.089 0.633 -0.495 0.00 0.00 +0.060 C ATOM 38 C LIG 1 -2.468 -0.019 -0.558 0.00 0.00 +0.108 C ATOM 39 N LIG 1 -3.288 0.728 -1.525 0.00 0.00 -0.329 N ATOM 40 C LIG 1 -3.538 2.113 -1.107 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -2.197 2.845 -1.097 0.00 0.00 +0.060 C ATOM 42 F LIG 1 -1.705 2.237 1.094 0.00 0.00 -0.240 F BRANCH 39 43 ATOM 43 C LIG 1 -4.410 0.033 -1.985 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -5.548 -0.321 -1.269 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -5.961 -0.119 0.131 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -7.208 -0.671 0.270 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -7.620 -1.273 -0.880 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -8.646 -1.891 -1.094 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -5.305 0.417 1.005 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -6.579 -1.034 -1.873 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -6.557 -1.429 -3.198 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -5.433 -1.087 -3.939 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -4.381 -0.369 -3.339 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -7.917 -0.819 1.533 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -7.219 -1.887 2.382 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -6.521 -2.786 1.914 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -7.481 -1.838 3.733 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -7.043 -2.557 4.294 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -8.207 -0.896 4.420 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -8.358 -0.976 5.636 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -8.861 0.188 3.595 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -8.069 0.475 2.327 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10