REMARK Name = BDB030601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.989 -0.942 -1.550 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.087 0.114 -1.428 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.469 1.311 -0.948 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.236 -0.089 -1.812 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.639 -1.268 -2.314 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.295 -2.223 -2.419 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.583 -2.123 -2.059 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -4.213 -1.843 -1.690 0.00 0.00 +0.131 C ATOM 9 N LIG 1 -3.345 -0.779 -1.178 0.00 0.00 -0.312 N BRANCH 9 10 ATOM 10 C LIG 1 -3.513 -0.482 0.253 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 -4.809 0.259 0.504 0.00 0.00 -0.027 A ATOM 12 C LIG 1 -5.766 -0.249 1.396 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -6.961 0.438 1.646 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -7.198 1.651 0.998 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -6.250 2.170 0.112 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.063 1.481 -0.132 0.00 0.00 +0.005 A BRANCH 13 17 ATOM 17 O LIG 1 -7.792 -0.185 2.533 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.024 0.445 2.838 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -8.828 1.657 3.399 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -9.694 -0.324 3.725 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -9.792 0.576 1.735 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 N LIG 1 1.137 0.984 -1.744 0.00 0.00 -0.326 N ATOM 23 H LIG 1 0.958 1.577 -0.940 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 2.542 0.734 -2.054 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 3.284 -0.010 -0.928 0.00 0.00 +0.037 C ATOM 26 C LIG 1 3.482 0.873 0.321 0.00 0.00 +0.133 C ATOM 27 C LIG 1 4.853 1.577 0.314 0.00 0.00 +0.116 C ATOM 28 N LIG 1 6.021 0.680 0.196 0.00 0.00 -0.292 NA ATOM 29 C LIG 1 5.691 -0.631 -0.378 0.00 0.00 +0.085 C ATOM 30 C LIG 1 4.637 -0.513 -1.475 0.00 0.00 +0.023 C BRANCH 26 31 ATOM 31 O LIG 1 3.381 0.068 1.507 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 2.502 -0.347 1.502 0.00 0.00 +0.210 HD ENDBRANCH 26 31 BRANCH 28 33 ATOM 33 C LIG 1 6.721 0.557 1.492 0.00 0.00 +0.180 C BRANCH 33 34 ATOM 34 C LIG 1 8.048 -0.193 1.351 0.00 0.00 +0.225 C ATOM 35 O LIG 1 9.059 0.272 0.834 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 8.054 -1.468 1.851 0.00 0.00 -0.328 N ATOM 37 H LIG 1 7.190 -1.964 2.021 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.887 -2.011 1.667 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 11