REMARK Name = BDB017777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.256 -0.781 -1.767 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.557 0.120 -2.846 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.412 0.232 -3.632 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.356 1.021 -4.787 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.512 1.719 -5.136 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -2.674 1.636 -4.382 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -1.497 2.487 -6.234 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.542 -0.573 -3.062 0.00 0.00 -0.351 N ATOM 9 H LIG 1 1.448 -0.747 -3.469 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.711 0.835 -3.235 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.083 -1.129 -1.892 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.902 -1.984 -1.087 0.00 0.00 +0.159 A ATOM 13 N LIG 1 2.198 -1.745 -0.668 0.00 0.00 -0.321 N ATOM 14 C LIG 1 2.662 -2.894 -0.059 0.00 0.00 +0.069 A ATOM 15 C LIG 1 1.547 -3.731 -0.024 0.00 0.00 +0.092 A ATOM 16 C LIG 1 1.636 -4.993 0.576 0.00 0.00 +0.068 A ATOM 17 C LIG 1 2.862 -5.378 1.110 0.00 0.00 +0.126 A ATOM 18 C LIG 1 3.976 -4.546 1.060 0.00 0.00 +0.040 A ATOM 19 F LIG 1 2.975 -6.583 1.683 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.901 -3.280 0.470 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.475 -3.142 -0.636 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.943 -0.509 -0.818 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.483 0.135 0.481 0.00 0.00 +0.102 C ATOM 24 N LIG 1 3.870 1.548 0.261 0.00 0.00 -0.289 N ATOM 25 C LIG 1 4.988 2.129 -0.296 0.00 0.00 +0.236 C ATOM 26 O LIG 1 5.045 3.362 -0.382 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.833 2.440 0.808 0.00 0.00 +0.183 C ATOM 28 C LIG 1 1.729 1.525 1.306 0.00 0.00 +0.266 C ATOM 29 F LIG 1 1.090 2.008 2.386 0.00 0.00 -0.204 F ATOM 30 F LIG 1 0.809 1.310 0.340 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.456 0.237 1.618 0.00 0.00 +0.101 C BRANCH 25 32 ATOM 32 C LIG 1 6.134 1.309 -0.945 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 6.372 -0.023 -0.404 0.00 0.00 -0.303 N ATOM 34 H LIG 1 6.101 -0.828 -0.955 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 7.028 -0.370 0.745 0.00 0.00 +0.230 C ATOM 36 O LIG 1 7.084 -1.573 1.007 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 7.618 0.728 1.662 0.00 0.00 +0.137 C ATOM 38 C LIG 1 9.029 1.100 1.208 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 7.502 0.341 3.088 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 6.611 -0.141 3.220 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 8.562 -0.535 3.575 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 5.899 1.258 -2.464 0.00 0.00 +0.028 C ATOM 43 C LIG 1 7.136 0.805 -3.232 0.00 0.00 +0.006 C ENDBRANCH 32 42 ENDBRANCH 25 32 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 -2.251 -1.244 -0.736 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 -4.803 0.241 0.654 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -3.688 -0.424 1.132 0.00 0.00 -0.291 N ATOM 47 C LIG 1 -2.378 -0.288 0.468 0.00 0.00 +0.086 C ATOM 48 C LIG 1 -1.370 -0.584 1.583 0.00 0.00 +0.100 C ATOM 49 C LIG 1 -2.104 -1.556 2.481 0.00 0.00 +0.266 C ATOM 50 F LIG 1 -1.612 -1.532 3.736 0.00 0.00 -0.204 F ATOM 51 F LIG 1 -1.998 -2.821 2.023 0.00 0.00 -0.204 F ATOM 52 C LIG 1 -3.550 -1.087 2.429 0.00 0.00 +0.183 C ATOM 53 O LIG 1 -4.713 1.003 -0.313 0.00 0.00 -0.274 OA BRANCH 45 54 ATOM 54 C LIG 1 -6.154 0.014 1.384 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 N LIG 1 -7.042 1.159 1.142 0.00 0.00 -0.303 N ATOM 56 H LIG 1 -6.737 2.022 1.573 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -7.772 1.328 -0.022 0.00 0.00 +0.230 C ATOM 58 O LIG 1 -7.885 0.463 -0.887 0.00 0.00 -0.274 OA BRANCH 57 59 ATOM 59 C LIG 1 -8.409 2.739 -0.168 0.00 0.00 +0.137 C ATOM 60 C LIG 1 -9.227 3.142 1.059 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 61 N LIG 1 -9.165 2.848 -1.441 0.00 0.00 -0.309 NA ATOM 62 H LIG 1 -8.599 2.372 -2.152 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -10.469 2.194 -1.417 0.00 0.00 +0.101 C ENDBRANCH 59 61 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 65 ATOM 64 C LIG 1 -8.020 -1.648 1.874 0.00 0.00 +0.006 C ATOM 65 C LIG 1 -6.751 -1.369 1.081 0.00 0.00 +0.028 C ENDBRANCH 54 65 ENDBRANCH 45 54 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15