REMARK Name = BDB010182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.322 -1.007 0.600 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.007 -0.717 0.889 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.591 -1.212 2.045 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.888 -0.813 2.169 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.148 -0.134 1.078 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.040 -1.997 2.931 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.290 -2.272 2.558 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.030 -0.028 0.274 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.953 -1.832 1.461 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.077 -3.165 3.439 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.332 -3.488 3.084 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.822 -3.188 2.259 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.812 -4.295 4.038 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.926 -4.793 4.059 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.839 -4.468 4.990 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.707 -3.704 4.556 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 3.341 0.418 0.713 0.00 0.00 -0.294 N ATOM 18 C LIG 1 4.405 -0.547 0.317 0.00 0.00 +0.106 C ATOM 19 C LIG 1 4.985 -1.282 1.542 0.00 0.00 +0.027 C ATOM 20 C LIG 1 5.249 -0.339 2.720 0.00 0.00 +0.004 C ATOM 21 C LIG 1 5.163 1.126 2.314 0.00 0.00 +0.019 C ATOM 22 C LIG 1 3.820 1.458 1.657 0.00 0.00 +0.108 C BRANCH 18 23 ATOM 23 C LIG 1 3.974 -1.444 -0.843 0.00 0.00 -0.027 A ATOM 24 C LIG 1 3.297 -2.658 -0.647 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.890 -3.435 -1.734 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.152 -3.010 -3.034 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.816 -1.806 -3.250 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.221 -1.028 -2.164 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 -1.987 -0.489 -0.506 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -1.747 0.489 -0.637 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -3.623 -2.082 -1.367 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -3.424 -0.754 -0.633 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 -4.083 0.369 -1.443 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.242 1.736 -0.716 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.580 1.897 -1.463 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -5.636 0.358 -1.539 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 1.004 0.581 -1.048 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 0.286 1.913 -1.100 0.00 0.00 -0.028 A ATOM 39 C LIG 1 -0.395 2.268 -2.276 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -1.038 3.503 -2.385 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.007 4.418 -1.324 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.315 4.073 -0.156 0.00 0.00 +0.013 A ATOM 43 C LIG 1 0.334 2.840 -0.049 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -1.724 5.741 -1.448 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -3.078 5.592 -1.474 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.399 6.408 -2.590 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.462 6.601 -0.425 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 9