REMARK Name = BDB020417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.100 -0.024 -0.893 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.400 -0.543 -0.945 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.768 -0.227 -1.357 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -3.501 -1.441 -0.893 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -2.598 -2.538 -0.374 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -2.514 -3.747 -1.313 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.976 -2.945 1.050 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.818 -1.690 -1.160 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -5.596 -0.648 -1.580 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -6.306 -1.096 -2.147 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -5.323 -2.810 -1.111 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 -1.329 -1.786 -0.404 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -0.048 -2.001 -0.054 0.00 0.00 -0.277 N ATOM 14 H LIG 1 0.390 -2.817 0.359 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 0.718 -0.920 -0.314 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 0.204 1.216 -1.341 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -0.557 1.790 -1.679 0.00 0.00 +0.154 HD BRANCH 16 20 ATOM 18 C LIG 1 3.899 1.896 -1.534 0.00 0.00 +0.035 A ATOM 19 C LIG 1 2.689 1.199 -1.430 0.00 0.00 +0.046 A ATOM 20 C LIG 1 1.453 1.863 -1.499 0.00 0.00 +0.034 A ATOM 21 C LIG 1 1.461 3.260 -1.662 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.659 3.967 -1.759 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.873 3.287 -1.689 0.00 0.00 +0.023 A BRANCH 18 25 ATOM 24 C LIG 1 5.449 -0.070 -1.501 0.00 0.00 +0.248 C ATOM 25 N LIG 1 5.169 1.284 -1.461 0.00 0.00 -0.281 N ATOM 26 H LIG 1 5.962 1.911 -1.474 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 4.678 -0.988 -1.743 0.00 0.00 -0.270 OA BRANCH 24 30 ATOM 28 C LIG 1 8.942 -0.121 -0.021 0.00 0.00 +0.034 A ATOM 29 C LIG 1 7.597 0.203 -0.231 0.00 0.00 +0.036 A ATOM 30 C LIG 1 6.879 -0.398 -1.274 0.00 0.00 +0.039 A ATOM 31 C LIG 1 7.489 -1.345 -2.096 0.00 0.00 +0.013 A ATOM 32 C LIG 1 8.827 -1.663 -1.896 0.00 0.00 +0.003 A ATOM 33 C LIG 1 9.550 -1.051 -0.867 0.00 0.00 +0.023 A BRANCH 28 35 ATOM 34 C LIG 1 10.917 0.366 1.435 0.00 0.00 +0.241 C ATOM 35 N LIG 1 9.597 0.511 1.058 0.00 0.00 -0.282 N ATOM 36 H LIG 1 9.027 1.132 1.615 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 11.773 -0.313 0.884 0.00 0.00 -0.271 OA BRANCH 34 39 ATOM 38 C LIG 1 12.488 1.197 3.140 0.00 0.00 +0.013 C ATOM 39 C LIG 1 11.239 1.172 2.650 0.00 0.00 +0.060 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 24 30 ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 9 40 ATOM 40 C LIG 1 -6.348 0.185 -0.603 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 -7.123 -0.681 0.384 0.00 0.00 -0.026 A ATOM 42 C LIG 1 -8.449 -1.050 0.096 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -9.172 -1.860 0.974 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.579 -2.322 2.147 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.260 -1.979 2.441 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.535 -1.170 1.564 0.00 0.00 +0.005 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 -5.498 1.341 0.009 0.00 0.00 +0.111 C BRANCH 47 48 ATOM 48 N LIG 1 -6.219 2.532 0.525 0.00 0.00 -0.306 NA ATOM 49 C LIG 1 -6.993 2.249 1.734 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -5.260 3.609 0.806 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 9 40 TORSDOF 10