REMARK Name = BDB063537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.170 0.557 3.546 0.00 0.00 +0.009 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.039 0.268 2.550 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.171 -0.361 3.243 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.413 -0.469 2.348 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -1.188 -1.280 1.069 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -2.461 -1.423 0.227 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -3.452 -2.433 0.812 0.00 0.00 +0.001 C BRANCH 7 8 ATOM 8 C LIG 1 -4.700 -2.616 -0.062 0.00 0.00 +0.015 C BRANCH 8 9 ATOM 9 C LIG 1 -5.637 -1.401 -0.128 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 N LIG 1 -6.145 -1.062 1.201 0.00 0.00 -0.312 NA ATOM 11 H LIG 1 -6.617 -1.871 1.600 0.00 0.00 +0.122 HD BRANCH 10 12 ATOM 12 C LIG 1 -7.064 0.077 1.188 0.00 0.00 +0.116 C BRANCH 12 19 ATOM 13 C LIG 1 -11.379 -2.486 1.308 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -10.528 -1.461 0.604 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -10.938 -0.793 -0.572 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -10.055 0.110 -1.206 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -10.408 0.823 -2.484 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -8.807 0.387 -0.617 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -8.411 -0.232 0.573 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -9.280 -1.149 1.175 0.00 0.00 +0.009 A BRANCH 15 21 ATOM 21 C LIG 1 -12.250 -1.058 -1.144 0.00 0.00 +0.097 A ATOM 22 C LIG 1 -13.419 -0.358 -0.876 0.00 0.00 +0.077 A ATOM 23 N LIG 1 -14.373 -1.020 -1.622 0.00 0.00 -0.333 N ATOM 24 C LIG 1 -15.789 -0.743 -1.661 0.00 0.00 +0.150 C ATOM 25 C LIG 1 -13.755 -2.023 -2.311 0.00 0.00 +0.200 A ATOM 26 N LIG 1 -12.471 -2.075 -2.043 0.00 0.00 -0.235 NA BRANCH 22 27 ATOM 27 C LIG 1 -13.697 0.786 -0.001 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -13.900 2.098 -0.500 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -14.197 3.108 0.445 0.00 0.00 +0.074 A ATOM 30 C LIG 1 -14.414 4.405 0.006 0.00 0.00 +0.066 A ATOM 31 C LIG 1 -14.341 4.726 -1.344 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -14.045 3.760 -2.291 0.00 0.00 +0.039 A ATOM 33 F LIG 1 -14.559 5.989 -1.734 0.00 0.00 -0.205 F ATOM 34 N LIG 1 -14.286 2.873 1.763 0.00 0.00 -0.255 NA ATOM 35 C LIG 1 -14.074 1.616 2.200 0.00 0.00 +0.112 A ATOM 36 C LIG 1 -13.825 2.449 -1.872 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -13.786 0.553 1.371 0.00 0.00 +0.030 A ENDBRANCH 22 27 ENDBRANCH 15 21 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 3.432 1.058 2.840 0.00 0.00 +0.096 C BRANCH 38 39 ATOM 39 C LIG 1 4.113 -0.059 2.073 0.00 0.00 +0.214 C ATOM 40 N LIG 1 4.484 0.285 0.791 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.705 1.264 0.641 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.321 -1.170 2.552 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.221 -0.675 -0.034 0.00 0.00 +0.164 C BRANCH 43 44 ATOM 44 C LIG 1 6.723 -0.494 0.319 0.00 0.00 +0.237 C ATOM 45 N LIG 1 7.512 -1.619 0.448 0.00 0.00 -0.286 N ATOM 46 C LIG 1 8.965 -1.509 0.677 0.00 0.00 +0.164 C ATOM 47 C LIG 1 9.395 -2.902 1.156 0.00 0.00 +0.065 C ATOM 48 C LIG 1 8.125 -3.480 1.757 0.00 0.00 +0.134 C ATOM 49 C LIG 1 7.032 -2.947 0.830 0.00 0.00 +0.140 C ATOM 50 O LIG 1 7.212 0.638 0.424 0.00 0.00 -0.274 OA BRANCH 46 51 ATOM 51 C LIG 1 9.700 -1.096 -0.617 0.00 0.00 +0.234 C ATOM 52 N LIG 1 9.563 0.241 -0.929 0.00 0.00 -0.307 N ATOM 53 H LIG 1 8.916 0.794 -0.369 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 10.317 -1.884 -1.329 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 10.197 0.845 -2.087 0.00 0.00 +0.100 C ATOM 56 C LIG 1 9.391 2.045 -2.582 0.00 0.00 +0.033 C BRANCH 55 57 ATOM 57 C LIG 1 11.628 1.254 -1.785 0.00 0.00 -0.027 A ATOM 58 C LIG 1 11.953 2.032 -0.663 0.00 0.00 +0.006 A ATOM 59 C LIG 1 13.273 2.428 -0.428 0.00 0.00 +0.009 A ATOM 60 C LIG 1 14.293 2.062 -1.315 0.00 0.00 -0.010 A ATOM 61 C LIG 1 13.974 1.282 -2.433 0.00 0.00 +0.009 A ATOM 62 C LIG 1 12.657 0.880 -2.663 0.00 0.00 +0.006 A BRANCH 60 63 ATOM 63 C LIG 1 15.668 2.480 -1.066 0.00 0.00 +0.042 A ATOM 64 C LIG 1 16.538 2.139 -0.040 0.00 0.00 +0.053 A ATOM 65 C LIG 1 16.265 1.204 1.085 0.00 0.00 +0.067 C ATOM 66 N LIG 1 17.786 2.743 -0.102 0.00 0.00 -0.252 NA ATOM 67 C LIG 1 17.847 3.516 -1.161 0.00 0.00 +0.156 A ATOM 68 S LIG 1 16.440 3.581 -2.136 0.00 0.00 -0.075 S ENDBRANCH 60 63 ENDBRANCH 55 57 ENDBRANCH 52 55 ENDBRANCH 46 51 BRANCH 48 69 ATOM 69 O LIG 1 7.961 -2.988 3.088 0.00 0.00 -0.390 OA ATOM 70 H LIG 1 7.487 -2.138 3.047 0.00 0.00 +0.210 HD ENDBRANCH 48 69 ENDBRANCH 43 44 BRANCH 43 71 ATOM 71 C LIG 1 4.921 -0.503 -1.557 0.00 0.00 -0.011 C ATOM 72 C LIG 1 5.694 -1.557 -2.376 0.00 0.00 +0.013 C ATOM 73 C LIG 1 5.289 0.895 -2.086 0.00 0.00 +0.013 C ATOM 74 C LIG 1 3.413 -0.732 -1.801 0.00 0.00 +0.013 C ENDBRANCH 43 71 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 23