REMARK Name = BDB047122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.631 -0.641 -1.800 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.500 -1.417 -2.103 0.00 0.00 +0.070 A ATOM 3 C LIG 1 0.697 -0.832 -2.545 0.00 0.00 +0.142 A ATOM 4 C LIG 1 0.780 0.549 -2.742 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.334 1.334 -2.432 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.518 0.745 -1.968 0.00 0.00 +0.024 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.763 -1.182 0.930 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -4.577 -0.104 -0.072 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.100 -0.593 -1.456 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -2.793 -1.277 -1.353 0.00 0.00 -0.327 N ATOM 11 C LIG 1 -2.604 -2.039 -0.089 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -3.957 -2.377 0.578 0.00 0.00 +0.103 C BRANCH 7 13 ATOM 13 C LIG 1 -6.176 -1.559 1.093 0.00 0.00 +0.115 C BRANCH 13 18 ATOM 14 C LIG 1 -6.931 2.867 2.393 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -8.020 1.964 3.014 0.00 0.00 -0.031 C ATOM 16 C LIG 1 -8.833 1.255 1.907 0.00 0.00 +0.042 C ATOM 17 C LIG 1 -8.085 0.126 1.226 0.00 0.00 -0.039 C ATOM 18 C LIG 1 -7.000 -0.476 1.772 0.00 0.00 -0.052 C ATOM 19 C LIG 1 -6.493 -0.084 3.150 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -7.401 0.883 3.917 0.00 0.00 +0.011 C ATOM 21 C LIG 1 -8.959 2.855 3.845 0.00 0.00 +0.011 C BRANCH 17 22 ATOM 22 C LIG 1 -8.600 -0.232 -0.107 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -8.322 0.587 -1.210 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.784 0.239 -2.481 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -9.530 -0.927 -2.652 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -10.098 -1.355 -4.220 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -9.817 -1.747 -1.563 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -9.356 -1.399 -0.289 0.00 0.00 +0.009 A ENDBRANCH 17 22 ENDBRANCH 13 18 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 29 ATOM 29 C LIG 1 2.000 1.244 -3.236 0.00 0.00 +0.267 C ATOM 30 N LIG 1 2.867 0.475 -4.020 0.00 0.00 -0.181 N ATOM 31 H LIG 1 2.686 -0.511 -4.194 0.00 0.00 +0.177 HD ATOM 32 O LIG 1 2.214 2.410 -2.942 0.00 0.00 -0.268 OA BRANCH 30 33 ATOM 33 S LIG 1 4.344 0.973 -4.587 0.00 0.00 +0.075 S ATOM 34 O LIG 1 4.960 -0.202 -5.168 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 4.188 2.190 -5.349 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 5.217 1.329 -3.085 0.00 0.00 +0.111 A ATOM 37 C LIG 1 5.392 2.646 -2.674 0.00 0.00 +0.063 A ATOM 38 C LIG 1 6.064 2.891 -1.464 0.00 0.00 +0.149 A ATOM 39 C LIG 1 6.560 1.852 -0.638 0.00 0.00 +0.058 A ATOM 40 C LIG 1 6.408 0.544 -1.131 0.00 0.00 +0.027 A ATOM 41 C LIG 1 5.740 0.277 -2.332 0.00 0.00 +0.031 A BRANCH 38 42 ATOM 42 N LIG 1 6.237 4.288 -1.074 0.00 0.00 +0.058 N ATOM 43 O LIG 1 6.526 5.097 -1.965 0.00 0.00 -0.126 OA ATOM 44 O LIG 1 6.081 4.576 0.124 0.00 0.00 -0.126 OA ENDBRANCH 38 42 BRANCH 39 45 ATOM 45 N LIG 1 7.289 2.119 0.524 0.00 0.00 -0.342 N ATOM 46 H LIG 1 7.022 3.007 0.965 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 7.653 1.096 1.501 0.00 0.00 +0.105 C BRANCH 47 48 ATOM 48 C LIG 1 9.043 0.514 1.195 0.00 0.00 +0.010 C ATOM 49 C LIG 1 10.157 1.550 1.366 0.00 0.00 +0.033 C ATOM 50 C LIG 1 11.521 0.939 1.045 0.00 0.00 +0.160 C ATOM 51 O LIG 1 11.594 -0.467 1.298 0.00 0.00 -0.380 OA ATOM 52 C LIG 1 10.805 -0.870 2.407 0.00 0.00 +0.160 C ATOM 53 C LIG 1 9.322 -0.707 2.091 0.00 0.00 +0.033 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 4 29 BRANCH 3 54 ATOM 54 O LIG 1 1.781 -1.644 -2.807 0.00 0.00 -0.454 OA BRANCH 54 55 ATOM 55 C LIG 1 2.290 -2.331 -1.726 0.00 0.00 +0.147 A ATOM 56 C LIG 1 2.602 -1.707 -0.514 0.00 0.00 +0.059 A ATOM 57 C LIG 1 3.138 -2.512 0.504 0.00 0.00 +0.022 A ATOM 58 C LIG 1 3.324 -3.862 0.223 0.00 0.00 +0.138 A ATOM 59 N LIG 1 3.829 -4.460 1.345 0.00 0.00 -0.346 N ATOM 60 H LIG 1 4.046 -5.446 1.399 0.00 0.00 +0.167 HD ATOM 61 C LIG 1 3.992 -3.525 2.334 0.00 0.00 +0.085 A ATOM 62 N LIG 1 3.064 -4.507 -0.930 0.00 0.00 -0.234 NA ATOM 63 C LIG 1 3.573 -2.305 1.840 0.00 0.00 +0.029 A ATOM 64 C LIG 1 2.556 -3.688 -1.883 0.00 0.00 +0.159 A ENDBRANCH 54 55 ENDBRANCH 3 54 TORSDOF 13