REMARK Name = BDB053174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.366 -0.773 -0.513 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.343 -1.623 -1.022 0.00 0.00 +0.221 C ATOM 3 O LIG 1 1.456 -2.783 -0.601 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.318 -1.166 -2.108 0.00 0.00 +0.096 C ATOM 5 C LIG 1 3.098 0.126 -1.772 0.00 0.00 +0.033 C ATOM 6 C LIG 1 4.070 0.509 -2.913 0.00 0.00 +0.024 C ATOM 7 C LIG 1 3.663 -0.057 -4.274 0.00 0.00 +0.081 C ATOM 8 N LIG 1 2.211 -0.120 -4.391 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.945 -0.335 -5.352 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.658 -1.144 -3.496 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 3.825 0.068 -0.435 0.00 0.00 -0.043 A ATOM 12 C LIG 1 4.795 -0.908 -0.170 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.446 -0.943 1.065 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.153 -0.002 2.053 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.176 0.959 1.808 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.522 0.997 0.571 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.882 -0.141 3.198 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.917 0.936 4.139 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 6.729 2.137 3.640 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 8.141 1.862 3.633 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 8.608 1.480 2.399 0.00 0.00 +0.157 A ATOM 22 C LIG 1 9.072 0.169 2.229 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 9.095 -0.959 3.540 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 9.554 -0.260 0.988 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.600 0.619 -0.101 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.145 0.166 -1.423 0.00 0.00 +0.044 C ATOM 27 C LIG 1 9.207 1.948 0.088 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.724 2.380 1.330 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 8.348 4.061 1.496 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.329 -1.197 0.692 0.00 0.00 +0.077 C ATOM 31 C LIG 1 0.417 -1.317 1.999 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.630 -0.261 1.835 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -0.166 0.425 -1.178 0.00 0.00 +0.143 C BRANCH 33 36 ATOM 34 C LIG 1 -3.794 1.421 -1.798 0.00 0.00 +0.121 A ATOM 35 C LIG 1 -2.454 1.468 -1.416 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -1.632 0.337 -1.554 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -2.175 -0.833 -2.110 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -3.514 -0.883 -2.517 0.00 0.00 -0.044 A ATOM 39 C LIG 1 -4.310 0.258 -2.369 0.00 0.00 +0.049 A BRANCH 34 40 ATOM 40 O LIG 1 -4.680 2.456 -1.686 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.553 3.303 -0.542 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -4.904 2.598 0.769 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -6.288 1.957 0.732 0.00 0.00 +0.109 C BRANCH 43 47 ATOM 44 N LIG 1 -7.859 0.081 3.402 0.00 0.00 -0.300 N ATOM 45 H LIG 1 -7.004 0.051 3.937 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -7.661 0.467 2.099 0.00 0.00 +0.300 C ATOM 47 N LIG 1 -6.615 1.355 2.012 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -6.548 1.956 2.821 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 -8.318 0.070 1.148 0.00 0.00 -0.253 OA BRANCH 44 51 ATOM 50 C LIG 1 -10.262 -0.394 3.688 0.00 0.00 +0.024 C ATOM 51 C LIG 1 -8.844 -0.934 3.720 0.00 0.00 +0.102 C ENDBRANCH 44 51 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 BRANCH 38 52 ATOM 52 C LIG 1 -4.101 -2.156 -3.075 0.00 0.00 +0.037 C BRANCH 52 53 ATOM 53 C LIG 1 -4.605 -3.117 -1.989 0.00 0.00 +0.033 C BRANCH 53 54 ATOM 54 C LIG 1 -5.844 -2.614 -1.251 0.00 0.00 +0.160 C BRANCH 54 55 ATOM 55 O LIG 1 -6.904 -2.427 -2.188 0.00 0.00 -0.383 OA ATOM 56 C LIG 1 -8.011 -1.762 -1.593 0.00 0.00 +0.193 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 20