REMARK Name = BDB055612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.551 1.175 -1.302 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.519 0.507 -1.955 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.303 -0.560 -1.304 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.072 -1.429 -2.348 0.00 0.00 +0.117 C ATOM 5 N LIG 1 1.773 -0.598 -3.324 0.00 0.00 -0.290 NA ATOM 6 C LIG 1 0.827 0.291 -4.020 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.734 0.921 -5.061 0.00 0.00 +0.097 C ATOM 8 C LIG 1 2.509 -0.291 -5.555 0.00 0.00 +0.263 C ATOM 9 F LIG 1 1.882 -0.824 -6.634 0.00 0.00 -0.204 F ATOM 10 F LIG 1 3.757 0.045 -5.935 0.00 0.00 -0.204 F ATOM 11 C LIG 1 2.495 -1.299 -4.394 0.00 0.00 +0.160 C ATOM 12 C LIG 1 0.157 1.250 -3.037 0.00 0.00 +0.127 C ATOM 13 O LIG 1 -1.880 2.322 -1.632 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 1.291 0.044 -0.268 0.00 0.00 +0.235 C ATOM 15 N LIG 1 1.945 -0.886 0.514 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.715 -1.867 0.447 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 1.473 1.253 -0.133 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 2.902 -0.489 1.537 0.00 0.00 +0.110 C ATOM 19 C LIG 1 3.072 -1.563 2.586 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.348 -1.921 3.039 0.00 0.00 +0.125 A ATOM 21 C LIG 1 4.508 -2.930 3.989 0.00 0.00 +0.046 A ATOM 22 C LIG 1 3.392 -3.565 4.533 0.00 0.00 +0.004 A ATOM 23 C LIG 1 2.115 -3.187 4.128 0.00 0.00 +0.001 A ATOM 24 O LIG 1 5.503 -1.341 2.586 0.00 0.00 -0.492 OA ATOM 25 C LIG 1 5.309 -0.073 1.954 0.00 0.00 +0.231 C ATOM 26 C LIG 1 1.955 -2.190 3.164 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.243 -0.154 0.881 0.00 0.00 +0.068 C ENDBRANCH 15 18 ENDBRANCH 3 14 BRANCH 1 28 ATOM 28 C LIG 1 -2.313 0.483 -0.145 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -3.804 0.210 -0.470 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -3.946 -0.869 -1.567 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -5.328 -0.904 -2.228 0.00 0.00 +0.076 C ATOM 32 C LIG 1 -6.408 -0.333 -1.330 0.00 0.00 +0.249 C ATOM 33 F LIG 1 -6.492 -1.100 -0.210 0.00 0.00 -0.206 F ATOM 34 F LIG 1 -7.614 -0.421 -1.942 0.00 0.00 -0.206 F ATOM 35 C LIG 1 -6.141 1.112 -0.933 0.00 0.00 +0.076 C ATOM 36 C LIG 1 -4.647 1.445 -0.821 0.00 0.00 +0.011 C ENDBRANCH 28 29 BRANCH 28 38 ATOM 37 C LIG 1 -1.306 1.060 2.042 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -2.176 1.369 1.008 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.348 2.352 0.824 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -0.778 -0.047 2.131 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -1.046 2.244 3.004 0.00 0.00 +0.137 C ATOM 42 C LIG 1 0.180 3.029 2.546 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 0.114 1.037 4.831 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -1.030 1.847 4.429 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -1.028 2.695 4.995 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 28 38 ENDBRANCH 1 28 TORSDOF 7