REMARK Name = BDB064189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.462 -1.725 1.132 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.001 -1.018 2.385 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.886 0.509 2.317 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -1.142 1.196 3.664 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 -2.543 0.992 4.237 0.00 0.00 +0.104 C BRANCH 5 7 ATOM 6 C LIG 1 -3.877 2.879 3.374 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -3.581 1.534 3.387 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.063 0.910 2.754 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.305 3.708 4.076 0.00 0.00 -0.276 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.991 3.262 2.427 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 -4.593 3.064 0.965 0.00 0.00 +0.024 C BRANCH 11 12 ATOM 12 C LIG 1 -5.557 3.745 -0.014 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 N LIG 1 -6.945 3.304 0.077 0.00 0.00 -0.312 NA ATOM 14 H LIG 1 -7.262 3.276 1.043 0.00 0.00 +0.122 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.184 2.004 -0.550 0.00 0.00 +0.116 C BRANCH 15 22 ATOM 16 C LIG 1 -10.273 -1.848 0.331 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -10.120 -0.368 0.104 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -11.221 0.515 0.073 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -11.006 1.897 -0.134 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -12.140 2.891 -0.106 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -9.697 2.370 -0.336 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -8.595 1.506 -0.316 0.00 0.00 -0.033 A ATOM 23 C LIG 1 -8.824 0.139 -0.113 0.00 0.00 +0.009 A BRANCH 18 24 ATOM 24 C LIG 1 -12.576 0.025 0.274 0.00 0.00 +0.097 A ATOM 25 C LIG 1 -13.368 -0.618 -0.669 0.00 0.00 +0.077 A ATOM 26 N LIG 1 -14.571 -0.794 -0.015 0.00 0.00 -0.333 N ATOM 27 C LIG 1 -15.788 -1.340 -0.565 0.00 0.00 +0.150 C ATOM 28 C LIG 1 -14.443 -0.306 1.254 0.00 0.00 +0.200 A ATOM 29 N LIG 1 -13.250 0.199 1.459 0.00 0.00 -0.235 NA BRANCH 25 30 ATOM 30 C LIG 1 -13.115 -0.992 -2.064 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -12.982 -2.342 -2.480 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -12.775 -2.573 -3.862 0.00 0.00 +0.074 A ATOM 33 C LIG 1 -12.638 -3.873 -4.318 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -12.702 -4.951 -3.443 0.00 0.00 +0.125 A ATOM 35 C LIG 1 -12.893 -4.757 -2.087 0.00 0.00 +0.039 A ATOM 36 F LIG 1 -12.568 -6.195 -3.919 0.00 0.00 -0.205 F ATOM 37 N LIG 1 -12.700 -1.584 -4.763 0.00 0.00 -0.255 NA ATOM 38 C LIG 1 -12.810 -0.313 -4.327 0.00 0.00 +0.112 A ATOM 39 C LIG 1 -13.031 -3.458 -1.604 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -13.017 0.030 -3.008 0.00 0.00 +0.030 A ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 15 22 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 1.066 -1.675 1.049 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 1.611 -2.429 -0.170 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 3.141 -2.465 -0.197 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 3.730 -1.071 -0.287 0.00 0.00 +0.214 C ATOM 45 N LIG 1 4.242 -0.607 0.907 0.00 0.00 -0.304 N ATOM 46 H LIG 1 4.586 -1.304 1.558 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.679 -0.402 -1.315 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 4.912 0.693 0.974 0.00 0.00 +0.164 C BRANCH 48 49 ATOM 49 C LIG 1 6.423 0.407 0.789 0.00 0.00 +0.237 C ATOM 50 N LIG 1 7.137 1.209 -0.068 0.00 0.00 -0.286 N ATOM 51 C LIG 1 8.577 1.059 -0.201 0.00 0.00 +0.164 C ATOM 52 C LIG 1 9.005 2.338 -0.912 0.00 0.00 +0.065 C ATOM 53 C LIG 1 7.827 2.622 -1.850 0.00 0.00 +0.134 C ATOM 54 C LIG 1 6.608 2.144 -1.054 0.00 0.00 +0.140 C ATOM 55 O LIG 1 6.981 -0.496 1.427 0.00 0.00 -0.274 OA BRANCH 51 56 ATOM 56 C LIG 1 8.980 -0.166 -1.050 0.00 0.00 +0.234 C ATOM 57 N LIG 1 10.242 -0.644 -0.756 0.00 0.00 -0.307 N ATOM 58 H LIG 1 10.665 -0.380 0.124 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 8.293 -0.608 -1.969 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 10.803 -1.801 -1.435 0.00 0.00 +0.100 C ATOM 61 C LIG 1 10.193 -3.095 -0.888 0.00 0.00 +0.033 C BRANCH 60 62 ATOM 62 C LIG 1 12.319 -1.713 -1.343 0.00 0.00 -0.027 A ATOM 63 C LIG 1 13.077 -2.430 -0.407 0.00 0.00 +0.006 A ATOM 64 C LIG 1 14.467 -2.262 -0.331 0.00 0.00 +0.009 A ATOM 65 C LIG 1 15.131 -1.360 -1.172 0.00 0.00 -0.010 A ATOM 66 C LIG 1 14.379 -0.646 -2.110 0.00 0.00 +0.009 A ATOM 67 C LIG 1 12.993 -0.819 -2.194 0.00 0.00 +0.006 A BRANCH 65 68 ATOM 68 C LIG 1 16.577 -1.143 -1.072 0.00 0.00 +0.042 A ATOM 69 C LIG 1 17.569 -1.174 -2.048 0.00 0.00 +0.053 A ATOM 70 C LIG 1 17.411 -1.521 -3.488 0.00 0.00 +0.067 C ATOM 71 N LIG 1 18.844 -0.849 -1.604 0.00 0.00 -0.252 NA ATOM 72 C LIG 1 18.815 -0.610 -0.312 0.00 0.00 +0.156 A ATOM 73 S LIG 1 17.286 -0.742 0.448 0.00 0.00 -0.075 S ENDBRANCH 65 68 ENDBRANCH 60 62 ENDBRANCH 57 60 ENDBRANCH 51 56 BRANCH 53 74 ATOM 74 O LIG 1 7.753 4.008 -2.145 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 8.528 4.232 -2.687 0.00 0.00 +0.210 HD ENDBRANCH 53 74 ENDBRANCH 48 49 BRANCH 48 76 ATOM 76 C LIG 1 4.596 1.447 2.310 0.00 0.00 -0.011 C ATOM 77 C LIG 1 5.263 2.837 2.311 0.00 0.00 +0.013 C ATOM 78 C LIG 1 3.071 1.661 2.429 0.00 0.00 +0.013 C ATOM 79 C LIG 1 5.060 0.680 3.565 0.00 0.00 +0.013 C ENDBRANCH 48 76 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 25