REMARK Name = BDB041877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.136 -1.893 -1.280 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.335 -2.685 -0.444 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.569 -2.193 0.598 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.283 -3.257 0.943 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.033 -4.351 0.223 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.711 -0.782 1.053 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -0.992 0.086 -0.186 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.136 -4.066 -0.419 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.161 -0.505 -1.024 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.010 0.240 -1.527 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.509 -0.435 1.875 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.714 0.024 1.324 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.801 0.350 2.142 0.00 0.00 +0.052 A ATOM 14 C LIG 1 2.643 0.166 3.510 0.00 0.00 +0.134 A ATOM 15 N LIG 1 1.502 -0.293 4.085 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 0.471 -0.573 3.261 0.00 0.00 +0.115 A BRANCH 13 17 ATOM 17 N LIG 1 3.958 0.852 1.511 0.00 0.00 -0.280 N ATOM 18 H LIG 1 3.897 0.975 0.510 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 5.143 1.220 2.115 0.00 0.00 +0.244 C ATOM 20 O LIG 1 5.378 1.129 3.314 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 6.130 1.742 1.136 0.00 0.00 +0.011 C ATOM 22 C LIG 1 7.551 2.216 1.279 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.503 2.479 -0.240 0.00 0.00 +0.032 C ATOM 24 C LIG 1 6.071 1.987 -0.186 0.00 0.00 -0.018 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -2.010 -5.138 -0.749 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -1.472 -6.409 -1.003 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -2.316 -7.482 -1.291 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.698 -7.299 -1.305 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.240 -6.048 -1.016 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.401 -4.969 -0.727 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 -1.317 1.475 0.151 0.00 0.00 -0.299 N ATOM 32 H LIG 1 -2.284 1.672 0.378 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -0.472 2.510 -0.179 0.00 0.00 +0.245 C ATOM 34 O LIG 1 0.677 2.349 -0.574 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.016 3.883 -0.014 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -2.355 4.187 -0.295 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -2.836 5.498 -0.130 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -1.950 6.499 0.300 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -0.612 6.199 0.564 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -0.145 4.895 0.402 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 -4.274 5.825 -0.453 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -5.134 4.842 -0.066 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.717 6.963 0.149 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.478 6.000 -1.787 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.959 -1.902 -3.749 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.769 -2.325 -2.527 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8