REMARK Name = BDB007248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.790 -0.290 -0.843 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -7.133 0.673 -0.068 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.769 0.538 0.210 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -5.018 -0.525 -0.316 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.525 -0.614 -0.062 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -2.944 -1.970 -0.215 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -3.583 -2.955 -0.977 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -4.866 -2.592 -1.701 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -3.164 -4.110 -1.124 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -5.660 -1.473 -1.103 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -7.038 -1.351 -1.367 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.755 0.437 -0.874 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.572 0.310 -2.263 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.873 1.283 -2.983 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.351 2.391 -2.324 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.489 3.588 -3.211 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.523 2.538 -0.950 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.222 1.567 -0.228 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.616 -2.191 0.326 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -0.707 -3.066 -0.283 0.00 0.00 +0.025 A ATOM 21 C LIG 1 0.595 -3.237 0.212 0.00 0.00 +0.025 A ATOM 22 C LIG 1 1.045 -2.542 1.338 0.00 0.00 +0.030 A ATOM 23 C LIG 1 0.135 -1.688 1.967 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -1.165 -1.511 1.468 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 2.370 -2.737 1.780 0.00 0.00 -0.333 N ATOM 26 C LIG 1 2.481 -4.004 2.515 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.006 -1.574 2.422 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.538 -1.571 2.216 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.160 -0.431 3.050 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.385 0.183 2.375 0.00 0.00 +0.019 C ATOM 31 C LIG 1 5.989 0.832 1.029 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.992 -0.042 0.227 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.938 -1.482 0.729 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 7.175 1.310 0.281 0.00 0.00 -0.291 NA ATOM 35 C LIG 1 8.040 0.217 -0.237 0.00 0.00 +0.180 C ATOM 36 C LIG 1 9.254 0.632 -1.093 0.00 0.00 +0.227 C ATOM 37 O LIG 1 9.851 -0.215 -1.768 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 9.707 1.916 -1.142 0.00 0.00 -0.314 N ATOM 39 H LIG 1 10.517 2.039 -1.738 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 9.208 3.039 -0.389 0.00 0.00 +0.105 C ATOM 41 C LIG 1 7.792 3.424 -0.795 0.00 0.00 +0.034 C ATOM 42 C LIG 1 6.811 2.250 -0.786 0.00 0.00 +0.087 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 44 ATOM 43 C LIG 1 -9.859 -1.243 -1.559 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -9.134 -0.135 -1.044 0.00 0.00 -0.491 OA ENDBRANCH 1 44 BRANCH 2 45 ATOM 45 O LIG 1 -7.722 1.751 0.538 0.00 0.00 -0.486 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.477 2.633 -0.307 0.00 0.00 +0.167 C ATOM 47 C LIG 1 -9.038 3.720 0.610 0.00 0.00 +0.051 C ATOM 48 C LIG 1 -7.607 3.275 -1.389 0.00 0.00 +0.051 C ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 9