REMARK Name = BDB044704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 -1.579 0.159 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.815 -1.481 -0.610 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.766 -1.776 -1.577 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.361 -1.266 1.349 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.578 -2.094 -0.596 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 2.765 -1.800 0.242 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 2.414 -1.345 1.092 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 3.771 -0.875 -0.366 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 3.177 0.537 -0.669 0.00 0.00 +0.233 C ATOM 10 N LIG 1 3.991 1.656 -0.481 0.00 0.00 -0.300 N ATOM 11 C LIG 1 3.389 2.971 -0.708 0.00 0.00 +0.110 C ATOM 12 C LIG 1 4.224 4.103 -0.128 0.00 0.00 +0.050 C ATOM 13 C LIG 1 5.661 4.096 -0.675 0.00 0.00 +0.124 C ATOM 14 C LIG 1 6.162 2.679 -0.986 0.00 0.00 +0.050 C ATOM 15 C LIG 1 5.425 1.630 -0.167 0.00 0.00 +0.110 C ATOM 16 O LIG 1 2.023 0.671 -1.094 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 6.559 4.675 0.284 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 6.425 6.088 0.394 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 7.543 6.654 1.071 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 7.503 6.394 2.466 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 4.480 -1.426 -1.626 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 5.543 -2.492 -1.424 0.00 0.00 -0.045 A ATOM 23 C LIG 1 5.558 -3.365 -0.329 0.00 0.00 +0.004 A ATOM 24 C LIG 1 6.533 -4.361 -0.217 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.499 -4.514 -1.213 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.503 -3.657 -2.309 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.533 -2.654 -2.414 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 1.449 -3.593 -0.910 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.480 -4.512 0.320 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 1.175 -6.875 1.149 0.00 0.00 +0.004 C ATOM 31 C LIG 1 1.106 -5.950 -0.058 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -2.127 -1.079 -0.078 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -2.655 -2.070 0.984 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.587 -3.565 0.592 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.046 -4.461 1.764 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.486 -4.941 1.596 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.641 -5.794 0.335 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.752 -5.325 -0.818 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.363 -3.852 -0.706 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.090 0.389 0.457 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -1.375 1.244 -0.445 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -0.708 0.679 -0.900 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -3.465 1.021 0.740 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -4.110 1.863 -0.393 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -5.334 2.576 0.197 0.00 0.00 +0.217 C ATOM 46 N LIG 1 -5.467 3.885 -0.219 0.00 0.00 -0.313 N ATOM 47 H LIG 1 -4.704 4.295 -0.736 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -6.124 2.020 0.955 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.452 4.782 0.366 0.00 0.00 +0.125 C BRANCH 49 50 ATOM 50 C LIG 1 -5.920 5.600 1.581 0.00 0.00 +0.026 C ATOM 51 C LIG 1 -5.676 4.702 2.803 0.00 0.00 +0.029 C ATOM 52 C LIG 1 -4.620 6.351 1.230 0.00 0.00 +0.029 C BRANCH 50 53 ATOM 53 N LIG 1 -6.932 6.601 1.966 0.00 0.00 -0.324 NA ATOM 54 H LIG 1 -7.051 7.285 1.220 0.00 0.00 +0.119 HD ATOM 55 H LIG 1 -6.595 7.123 2.775 0.00 0.00 +0.119 HD ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -4.452 1.089 -1.690 0.00 0.00 -0.005 C ATOM 57 C LIG 1 -4.897 2.027 -2.821 0.00 0.00 +0.008 C ATOM 58 C LIG 1 -5.499 -0.012 -1.495 0.00 0.00 +0.008 C ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 24