REMARK Name = BDB041821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.312 -0.674 -0.043 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.499 0.275 -0.265 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.678 -0.097 0.680 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.344 0.808 1.201 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.010 -1.462 0.833 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.071 -2.405 0.370 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.139 -3.799 0.273 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.210 -4.254 -0.615 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.354 -3.243 -0.746 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.827 -2.069 -0.135 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.290 -0.494 -1.326 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.171 -0.589 -0.484 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.141 -0.548 -0.998 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.306 -0.419 -2.385 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.199 -0.342 -3.232 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.090 -0.387 -2.707 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.688 -0.547 -0.750 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.650 0.245 -1.960 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.536 0.556 -1.200 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.225 1.879 -0.682 0.00 0.00 +0.132 C ATOM 21 O LIG 1 4.832 -0.861 -2.472 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.910 1.615 -3.479 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.670 1.309 -2.191 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.443 1.899 -1.040 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.703 1.021 0.100 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 7.522 -0.167 -0.229 0.00 0.00 +0.116 C ATOM 27 C LIG 1 8.148 -0.784 1.042 0.00 0.00 +0.135 C ATOM 28 O LIG 1 7.297 -0.536 2.236 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 7.931 0.804 2.262 0.00 0.00 +0.135 C ATOM 30 C LIG 1 9.203 0.143 1.685 0.00 0.00 +0.065 C ATOM 31 C LIG 1 7.252 1.758 1.257 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.878 -4.758 1.012 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.204 -5.984 0.416 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.912 -6.947 1.138 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.268 -6.702 2.463 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.899 -5.506 3.076 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.193 -4.538 2.356 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.156 1.683 -0.017 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.477 2.055 0.870 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.059 2.583 -1.065 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -3.117 2.225 -2.238 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.898 3.998 -0.657 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -2.989 5.001 -1.552 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -2.786 6.138 -0.840 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -2.559 5.885 0.491 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -2.623 4.521 0.640 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -2.801 7.462 -1.484 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -2.701 8.465 -0.565 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -1.759 7.622 -2.343 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -3.947 7.688 -2.178 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.389 -1.746 1.236 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.686 -1.443 2.701 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11