REMARK Name = BDB019953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.196 0.124 -1.883 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.246 -0.918 -0.949 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.462 -1.279 -0.352 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.628 -0.584 -0.718 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.594 0.451 -1.666 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.366 0.799 -2.245 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.522 -2.366 0.634 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.146 -2.178 1.985 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.653 -0.849 2.492 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.214 -3.263 2.876 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -2.657 -4.505 2.437 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -2.712 -5.528 3.301 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.038 -4.703 1.119 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.970 -3.637 0.221 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.202 0.450 -1.720 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.080 0.368 -0.720 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.084 0.525 -2.522 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.103 0.923 -3.680 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.465 0.963 -2.194 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.126 -0.832 -0.137 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.553 0.191 0.716 0.00 0.00 +0.091 A ATOM 22 C LIG 1 4.984 1.465 0.623 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.986 1.709 -0.324 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.555 0.700 -1.192 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.130 -0.573 -1.083 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 6.632 -2.437 0.773 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.593 -2.119 -0.144 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.302 2.546 1.398 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.417 2.412 2.270 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -4.852 1.210 -2.028 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -5.048 2.345 -1.143 0.00 0.00 -0.322 N ATOM 32 C LIG 1 -4.538 3.589 -1.444 0.00 0.00 +0.166 A ATOM 33 N LIG 1 -3.906 4.003 -2.481 0.00 0.00 -0.277 NA ATOM 34 H LIG 1 -3.692 4.995 -2.323 0.00 0.00 +0.189 HD ATOM 35 S LIG 1 -4.878 4.711 -0.108 0.00 0.00 -0.059 S ATOM 36 C LIG 1 -5.682 3.439 0.783 0.00 0.00 +0.066 A ATOM 37 C LIG 1 -5.672 2.289 0.095 0.00 0.00 +0.095 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8