REMARK Name = BDB035638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.474 -0.629 0.088 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.566 -0.362 1.124 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.212 -0.432 0.838 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.075 -0.201 1.736 0.00 0.00 +0.251 C ATOM 5 N LIG 1 -1.087 -0.396 0.984 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -0.768 -0.744 -0.398 0.00 0.00 +0.151 C ATOM 7 O LIG 1 0.235 0.102 2.905 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.721 -0.753 -0.420 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.598 -1.018 -1.450 0.00 0.00 +0.047 A ATOM 10 CL LIG 1 1.030 -1.419 -3.020 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.974 -0.957 -1.198 0.00 0.00 +0.025 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.426 -0.278 1.446 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.508 -0.494 0.573 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -4.869 -0.382 0.962 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -5.099 -0.043 2.305 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.048 0.170 3.195 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.725 0.054 2.767 0.00 0.00 +0.023 A BRANCH 14 18 ATOM 18 C LIG 1 -6.044 -0.629 -0.115 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -6.191 -2.109 -0.627 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -7.289 -2.306 0.437 0.00 0.00 +0.169 C ATOM 21 F LIG 1 -8.335 -3.082 0.079 0.00 0.00 -0.245 F ATOM 22 C LIG 1 -7.527 -0.784 0.361 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 23 C LIG 1 -5.900 0.412 -1.294 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.097 1.764 -1.242 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.490 2.555 -0.108 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -5.811 2.233 -2.486 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.450 1.236 -3.259 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.498 0.087 -2.506 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 14 18 ENDBRANCH 5 12 BRANCH 1 30 ATOM 29 C LIG 1 5.555 -1.986 0.277 0.00 0.00 +0.029 C ATOM 30 C LIG 1 4.977 -0.568 0.353 0.00 0.00 +0.081 C BRANCH 30 31 ATOM 31 N LIG 1 5.588 0.387 -0.587 0.00 0.00 -0.304 NA ATOM 32 H LIG 1 5.035 1.245 -0.554 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.023 0.642 -0.382 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.864 -0.383 -1.196 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.659 0.808 -1.769 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.432 1.691 -1.467 0.00 0.00 +0.022 C ATOM 37 C LIG 1 7.443 1.006 1.030 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 6