REMARK Name = BDB041002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.579 -0.393 -2.061 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.964 -0.100 -0.745 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.641 1.065 -0.080 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.575 1.134 0.983 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.313 0.021 1.056 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.837 2.247 1.932 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.658 2.036 -0.641 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.227 1.342 -1.708 0.00 0.00 +0.172 C ATOM 9 N LIG 1 2.784 -0.815 0.122 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.622 0.461 -2.653 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.372 0.424 -3.861 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.114 2.677 0.504 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.658 1.942 1.577 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.388 2.576 2.585 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -1.588 3.948 2.524 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -2.289 4.556 3.491 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -1.075 4.698 1.475 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.344 4.066 0.467 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 2.991 -2.218 0.244 0.00 0.00 +0.067 A ATOM 20 C LIG 1 4.078 -2.690 0.994 0.00 0.00 +0.028 A ATOM 21 C LIG 1 4.280 -4.062 1.152 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.390 -4.969 0.580 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.290 -4.507 -0.142 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.083 -3.135 -0.305 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 -1.295 0.481 -1.181 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -1.024 -0.395 -0.755 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.582 0.950 -1.039 0.00 0.00 +0.245 C ATOM 28 O LIG 1 -2.941 2.070 -1.379 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.542 0.028 -0.378 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -4.528 0.601 0.442 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -5.395 -0.296 1.051 0.00 0.00 +0.156 A ATOM 32 C LIG 1 -5.352 -1.673 0.891 0.00 0.00 +0.109 A ATOM 33 N LIG 1 -6.346 -2.259 1.632 0.00 0.00 -0.216 NA ATOM 34 C LIG 1 -6.944 -1.232 2.199 0.00 0.00 +0.309 A ATOM 35 C LIG 1 -4.376 -2.231 0.056 0.00 0.00 +0.032 A ATOM 36 O LIG 1 -6.425 -0.008 1.899 0.00 0.00 -0.442 OA ATOM 37 C LIG 1 -3.473 -1.363 -0.580 0.00 0.00 +0.015 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 3.517 -0.369 -3.612 0.00 0.00 +0.025 C ATOM 39 C LIG 1 2.399 -1.192 -2.981 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 5