REMARK Name = BDB035414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.793 -0.998 -0.286 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.391 -1.063 -0.456 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.584 0.071 -0.348 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -2.124 1.272 -0.089 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.454 1.360 0.067 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -4.309 0.275 -0.017 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.185 -0.018 -0.502 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.692 1.062 -0.409 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.509 2.246 -0.198 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.041 0.521 -0.626 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.248 1.197 -0.627 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.414 0.455 -0.854 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.320 -0.943 -1.070 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.083 -1.615 -1.068 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.943 -0.850 -0.839 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.508 -1.265 -0.767 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.993 -3.102 -1.280 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.603 -3.757 -0.153 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.163 -3.676 -1.668 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.079 -3.430 -2.235 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.768 1.131 -0.858 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.559 0.677 0.285 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.084 0.967 1.140 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.968 1.108 0.213 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.754 0.179 -0.755 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.009 -0.782 0.424 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.715 0.392 1.378 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.182 2.605 0.135 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.694 -2.317 -0.389 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -4.746 -2.990 -1.812 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -6.219 -3.368 -1.532 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -7.172 -3.285 -2.707 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -6.252 -2.190 -0.528 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.281 -2.291 2.805 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.517 -3.274 2.089 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.250 -3.335 0.749 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -3.474 -4.375 0.517 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.248 -5.012 1.712 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.879 -4.341 2.646 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -4.037 2.579 0.346 0.00 0.00 -0.473 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.118 3.669 0.383 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -2.417 3.803 1.733 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -2.001 5.268 1.806 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -2.926 6.019 0.848 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.901 4.979 0.315 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9