REMARK Name = BDB036080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.813 -2.357 -1.031 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.390 -1.246 -1.690 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.635 -0.514 -2.608 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.690 -0.872 -2.869 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.264 -1.956 -2.199 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.509 -2.716 -1.300 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.664 -2.326 -2.509 0.00 0.00 +0.247 C ATOM 8 N LIG 1 3.554 -2.475 -1.460 0.00 0.00 -0.296 N ATOM 9 C LIG 1 3.387 -2.005 -0.086 0.00 0.00 +0.124 C ATOM 10 C LIG 1 4.800 -1.980 0.511 0.00 0.00 +0.083 C ATOM 11 C LIG 1 5.550 -3.007 -0.342 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.932 -2.842 -1.723 0.00 0.00 +0.109 C ATOM 13 O LIG 1 2.975 -2.494 -3.684 0.00 0.00 -0.270 OA BRANCH 10 14 ATOM 14 C LIG 1 5.421 -0.645 0.417 0.00 0.00 -0.092 C ATOM 15 C LIG 1 5.938 0.438 0.359 0.00 0.00 -0.066 C BRANCH 15 16 ATOM 16 C LIG 1 6.572 1.718 0.308 0.00 0.00 +0.030 A ATOM 17 C LIG 1 7.936 1.833 0.113 0.00 0.00 -0.003 A ATOM 18 C LIG 1 8.968 0.776 -0.097 0.00 0.00 +0.146 C ATOM 19 N LIG 1 10.204 1.544 -0.180 0.00 0.00 -0.282 N ATOM 20 C LIG 1 9.976 2.911 -0.111 0.00 0.00 +0.248 C ATOM 21 O LIG 1 10.786 3.813 -0.187 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 8.534 3.092 0.093 0.00 0.00 +0.043 A ATOM 23 C LIG 1 7.821 4.264 0.254 0.00 0.00 +0.013 A ATOM 24 C LIG 1 6.443 4.155 0.446 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.823 2.891 0.474 0.00 0.00 +0.017 A BRANCH 19 26 ATOM 26 C LIG 1 11.508 0.977 -0.522 0.00 0.00 +0.163 C ATOM 27 C LIG 1 11.459 0.158 -1.820 0.00 0.00 +0.240 C ATOM 28 O LIG 1 10.926 0.556 -2.854 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 11.999 -1.101 -1.766 0.00 0.00 -0.255 N ATOM 30 H LIG 1 11.944 -1.604 -2.644 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 11.894 -1.919 -0.673 0.00 0.00 +0.219 C ATOM 32 O LIG 1 11.849 -3.140 -0.801 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 11.713 -1.249 0.666 0.00 0.00 +0.098 C ATOM 34 C LIG 1 12.148 0.206 0.634 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 15 16 ENDBRANCH 10 14 ENDBRANCH 5 7 BRANCH 2 35 ATOM 35 N LIG 1 -2.729 -0.948 -1.358 0.00 0.00 -0.281 N ATOM 36 H LIG 1 -3.107 -1.582 -0.661 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -3.547 0.050 -1.857 0.00 0.00 +0.235 C ATOM 38 O LIG 1 -3.252 0.813 -2.774 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.947 0.059 -1.189 0.00 0.00 +0.149 C ATOM 40 C LIG 1 -4.901 0.238 0.346 0.00 0.00 +0.061 C ATOM 41 C LIG 1 -6.088 1.215 0.661 0.00 0.00 +0.037 C ATOM 42 C LIG 1 -5.498 2.506 1.226 0.00 0.00 -0.017 A ATOM 43 C LIG 1 -5.668 2.516 2.615 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -5.130 3.522 3.396 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -4.460 4.563 2.752 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -4.311 4.577 1.356 0.00 0.00 +0.020 A ATOM 47 CL LIG 1 -3.795 5.849 3.687 0.00 0.00 -0.083 Cl ATOM 48 N LIG 1 -6.325 1.354 3.095 0.00 0.00 -0.343 N ATOM 49 H LIG 1 -6.948 1.574 3.868 0.00 0.00 +0.146 HD ATOM 50 C LIG 1 -4.825 3.535 0.581 0.00 0.00 +0.007 A ATOM 51 C LIG 1 -6.993 0.876 1.872 0.00 0.00 +0.115 C ATOM 52 C LIG 1 -6.831 1.416 -0.687 0.00 0.00 +0.068 C ATOM 53 N LIG 1 -5.734 1.218 -1.650 0.00 0.00 -0.301 NA ATOM 54 H LIG 1 -6.030 1.110 -2.619 0.00 0.00 +0.123 HD BRANCH 40 55 ATOM 55 C LIG 1 -4.840 -1.064 1.134 0.00 0.00 -0.005 A ATOM 56 C LIG 1 -3.919 -1.178 2.191 0.00 0.00 +0.145 A ATOM 57 F LIG 1 -3.103 -0.147 2.465 0.00 0.00 -0.204 F ATOM 58 C LIG 1 -3.810 -2.353 2.936 0.00 0.00 +0.076 A ATOM 59 CL LIG 1 -2.646 -2.494 4.197 0.00 0.00 -0.081 Cl ATOM 60 C LIG 1 -4.631 -3.440 2.644 0.00 0.00 +0.023 A ATOM 61 C LIG 1 -5.553 -3.347 1.602 0.00 0.00 +0.002 A ATOM 62 C LIG 1 -5.656 -2.171 0.852 0.00 0.00 +0.007 A ENDBRANCH 40 55 BRANCH 52 63 ATOM 63 C LIG 1 -7.990 0.434 -1.018 0.00 0.00 +0.025 C BRANCH 63 64 ATOM 64 C LIG 1 -9.478 0.886 -0.806 0.00 0.00 -0.036 C ATOM 65 C LIG 1 -10.272 0.558 -2.096 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -10.131 0.074 0.331 0.00 0.00 +0.010 C ATOM 67 C LIG 1 -9.660 2.386 -0.524 0.00 0.00 +0.010 C ENDBRANCH 63 64 ENDBRANCH 52 63 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 1 69 ATOM 68 C LIG 1 -1.114 -4.155 0.512 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -1.645 -3.015 -0.153 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 10