REMARK Name = BDB040331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.150 -0.889 -0.456 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.066 -1.538 -0.696 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.335 -2.531 -1.346 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.103 -0.786 0.022 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.462 -1.035 0.085 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.254 -0.162 0.843 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.648 0.936 1.502 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.262 1.174 1.429 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.503 0.286 0.672 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.034 0.274 0.402 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.874 -0.842 -1.112 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.579 -0.528 -0.630 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.425 -1.264 -0.966 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.585 -2.363 -1.810 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.843 -2.716 -2.295 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.966 -1.969 -1.947 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.195 0.035 -0.687 0.00 0.00 +0.045 C ATOM 18 C LIG 1 6.237 0.305 -1.837 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.484 1.613 -2.154 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.263 2.660 -2.498 0.00 0.00 -0.206 F ATOM 21 F LIG 1 4.525 1.516 -3.102 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.980 1.602 -0.696 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 5.790 -0.618 0.580 0.00 0.00 +0.244 C ATOM 24 F LIG 1 6.206 -1.872 0.226 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 8.830 -1.399 0.651 0.00 0.00 +0.151 C ATOM 26 N LIG 1 8.221 -0.245 1.257 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.899 0.123 1.246 0.00 0.00 +0.168 A ATOM 28 N LIG 1 6.771 1.225 1.960 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 8.013 1.598 2.407 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 8.873 0.704 1.983 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -1.621 2.345 2.123 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.478 3.074 2.886 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.057 3.217 1.243 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.613 1.957 2.954 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.751 -0.368 0.936 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -6.450 0.651 0.152 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 -6.037 0.671 -0.782 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -7.909 0.453 0.155 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -8.502 1.393 -0.938 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -9.349 0.194 -1.417 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -8.292 -0.731 -0.778 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -8.568 0.561 1.518 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8