REMARK Name = BDB021522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.541 -0.301 1.399 0.00 0.00 +0.125 A ATOM 2 C LIG 1 3.844 0.538 0.535 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.433 0.627 0.555 0.00 0.00 +0.137 A ATOM 4 O LIG 1 2.009 1.516 -0.383 0.00 0.00 -0.484 OA ATOM 5 C LIG 1 0.645 1.696 -0.762 0.00 0.00 +0.121 C ATOM 6 C LIG 1 -0.187 0.408 -0.695 0.00 0.00 +0.155 C ATOM 7 N LIG 1 -0.634 0.132 0.659 0.00 0.00 -0.291 N ATOM 8 C LIG 1 0.238 -0.174 1.690 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.188 -0.525 2.792 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.056 2.858 0.051 0.00 0.00 +0.057 C ATOM 11 C LIG 1 0.712 2.133 -2.238 0.00 0.00 +0.057 C ATOM 12 C LIG 1 1.715 -0.139 1.479 0.00 0.00 +0.079 A ATOM 13 C LIG 1 2.440 -0.975 2.359 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.833 -1.057 2.320 0.00 0.00 +0.046 A ENDROOT BRANCH 1 15 ATOM 15 O LIG 1 5.904 -0.445 1.441 0.00 0.00 -0.486 OA BRANCH 15 20 ATOM 16 C LIG 1 10.347 -1.327 -1.408 0.00 0.00 +0.109 C ATOM 17 C LIG 1 8.917 -1.223 -1.867 0.00 0.00 +0.213 C ATOM 18 N LIG 1 8.083 -0.539 -1.024 0.00 0.00 -0.295 N ATOM 19 C LIG 1 6.630 -0.601 -1.005 0.00 0.00 +0.154 C ATOM 20 C LIG 1 6.700 0.104 0.367 0.00 0.00 +0.208 C ATOM 21 C LIG 1 8.194 -0.288 0.403 0.00 0.00 +0.154 C ATOM 22 O LIG 1 8.534 -1.728 -2.919 0.00 0.00 -0.276 OA ENDBRANCH 15 20 ENDBRANCH 1 15 BRANCH 7 23 ATOM 23 C LIG 1 -2.075 -0.070 0.877 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -2.505 -1.518 0.602 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -2.474 -1.778 -0.812 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.690 -2.720 -0.928 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.888 -1.887 1.202 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.108 -1.149 0.847 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.292 -0.928 -0.593 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.592 -0.220 -0.923 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.275 0.529 0.052 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.456 1.202 -0.287 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.943 1.155 -1.593 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.258 0.431 -2.567 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.772 0.550 1.474 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.087 -0.251 -2.236 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.310 0.094 1.593 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 7