REMARK Name = BDB020282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.682 -0.779 1.335 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.243 -1.173 1.224 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.678 -1.257 -0.040 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.390 -1.143 -1.048 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.503 -1.165 2.493 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.583 0.229 3.143 0.00 0.00 +0.130 C ATOM 7 N LIG 1 1.943 0.772 3.128 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.217 2.118 3.305 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.345 2.592 3.238 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 3.008 -0.142 2.709 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 4.540 -2.270 1.881 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 3.651 -1.959 1.090 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.507 -2.586 -0.127 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.845 -2.183 -0.791 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 4.481 -3.543 -0.593 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.083 -4.046 -1.944 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.896 -5.728 -2.216 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.476 -5.482 -3.856 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.493 -4.150 -4.200 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.852 -3.321 -3.099 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -0.846 -1.537 -0.196 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 -1.692 -0.259 0.024 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -1.300 0.931 -0.875 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -2.508 1.722 -1.389 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -3.567 1.944 -0.399 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 -3.999 0.711 0.274 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -3.198 -0.542 -0.091 0.00 0.00 +0.021 C BRANCH 25 28 ATOM 28 C LIG 1 -3.267 3.016 0.564 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -3.215 4.410 -0.030 0.00 0.00 -0.033 A ATOM 30 C LIG 1 -4.110 4.816 -1.031 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.071 6.115 -1.538 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.147 7.032 -1.039 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.267 6.651 -0.029 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.308 5.352 0.479 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 N LIG 1 -1.105 -2.090 -1.547 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -0.339 -1.787 -2.161 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -1.221 -3.552 -1.587 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -1.706 -3.946 -2.994 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -1.851 -5.459 -3.140 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -0.559 -6.186 -2.780 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.071 -5.798 -1.389 0.00 0.00 +0.002 C ATOM 42 C LIG 1 0.087 -4.285 -1.251 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 21 35 ENDBRANCH 3 21 BRANCH 8 43 ATOM 43 O LIG 1 1.063 2.856 3.547 0.00 0.00 -0.410 OA BRANCH 43 44 ATOM 44 C LIG 1 1.266 4.236 3.454 0.00 0.00 +0.151 A ATOM 45 C LIG 1 1.372 4.876 2.215 0.00 0.00 +0.083 A ATOM 46 CL LIG 1 1.277 4.000 0.731 0.00 0.00 -0.080 Cl ATOM 47 C LIG 1 1.532 6.261 2.170 0.00 0.00 +0.024 A ATOM 48 C LIG 1 1.574 6.998 3.357 0.00 0.00 +0.002 A ATOM 49 C LIG 1 1.450 6.352 4.590 0.00 0.00 +0.004 A ATOM 50 C LIG 1 1.289 4.968 4.642 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 11