REMARK Name = BDB004205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.599 0.297 -2.100 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.741 -0.469 -2.799 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.839 0.484 -3.278 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -3.348 1.287 -2.159 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.299 2.091 -1.512 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.179 1.188 -0.988 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.430 0.843 -1.389 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -5.018 -0.434 -1.482 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.538 -1.362 -2.325 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.117 -0.823 -0.706 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.703 0.057 0.209 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.155 1.341 0.303 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.056 1.720 -0.485 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -7.903 -0.322 1.076 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.293 -0.079 0.432 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.600 -1.218 -0.543 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -9.682 -2.485 0.122 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -8.716 -2.733 1.061 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -8.660 -4.047 1.531 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -7.714 -4.394 2.489 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -6.829 -3.449 2.989 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -6.892 -2.133 2.531 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -7.842 -1.760 1.566 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -9.506 1.323 -0.113 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -10.014 2.316 0.743 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.215 3.620 0.289 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.901 3.956 -1.025 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.389 2.987 -1.883 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.197 1.677 -1.434 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -7.618 -5.667 2.966 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -8.306 -6.206 2.542 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.473 -0.702 -1.609 0.00 0.00 +0.088 C BRANCH 32 43 ATOM 33 N LIG 1 10.031 0.578 1.471 0.00 0.00 -0.281 N ATOM 34 C LIG 1 9.305 0.614 2.654 0.00 0.00 +0.248 C ATOM 35 O LIG 1 9.720 0.814 3.780 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 7.902 0.378 2.295 0.00 0.00 +0.045 A ATOM 37 C LIG 1 6.786 0.361 3.101 0.00 0.00 +0.015 A ATOM 38 C LIG 1 5.544 0.148 2.485 0.00 0.00 +0.027 A ATOM 39 C LIG 1 5.419 -0.032 1.088 0.00 0.00 +0.073 A ATOM 40 N LIG 1 4.186 -0.153 0.460 0.00 0.00 -0.318 N ATOM 41 C LIG 1 4.205 -0.158 -1.013 0.00 0.00 +0.125 C ATOM 42 C LIG 1 2.914 -0.800 -1.566 0.00 0.00 +0.110 C ATOM 43 N LIG 1 1.711 -0.036 -1.187 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 1.740 0.354 0.238 0.00 0.00 +0.103 C ATOM 45 C LIG 1 5.439 -0.921 -1.497 0.00 0.00 +0.252 C ATOM 46 O LIG 1 6.645 -0.293 -1.037 0.00 0.00 -0.488 OA ATOM 47 C LIG 1 2.884 -0.211 1.125 0.00 0.00 +0.121 C ATOM 48 C LIG 1 6.615 -0.066 0.320 0.00 0.00 +0.147 A ATOM 49 C LIG 1 7.837 0.155 0.927 0.00 0.00 +0.025 A ATOM 50 C LIG 1 9.205 0.173 0.339 0.00 0.00 +0.148 C BRANCH 33 57 ATOM 51 O LIG 1 15.234 -0.515 0.076 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.138 -0.179 0.515 0.00 0.00 +0.219 C ATOM 53 N LIG 1 13.341 -1.074 1.183 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.688 -2.023 1.211 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.009 -0.922 1.497 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.329 -1.902 1.798 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 11.487 0.524 1.464 0.00 0.00 +0.163 C ATOM 58 C LIG 1 12.096 1.251 0.269 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.612 1.231 0.382 0.00 0.00 +0.098 C ENDBRANCH 33 57 ENDBRANCH 32 43 ENDBRANCH 1 32 TORSDOF 7