REMARK Name = BDB034582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.754 1.968 -0.706 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.111 1.347 -1.190 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.186 2.698 0.327 0.00 0.00 +0.267 C ATOM 4 O LIG 1 0.763 3.417 1.134 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.895 0.564 -2.072 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.535 0.770 -1.773 0.00 0.00 +0.030 A ATOM 7 C LIG 1 2.121 1.876 -1.017 0.00 0.00 +0.034 A ATOM 8 C LIG 1 3.068 2.810 -0.599 0.00 0.00 +0.023 A ATOM 9 C LIG 1 4.415 2.644 -0.924 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.827 1.528 -1.648 0.00 0.00 +0.007 A BRANCH 5 11 ATOM 11 C LIG 1 4.384 -0.717 -2.758 0.00 0.00 +0.172 C ATOM 12 F LIG 1 5.724 -0.606 -3.060 0.00 0.00 -0.234 F ATOM 13 C LIG 1 3.667 -0.951 -4.092 0.00 0.00 +0.056 C BRANCH 11 14 ATOM 14 C LIG 1 4.226 -1.909 -1.776 0.00 0.00 +0.274 C ATOM 15 F LIG 1 2.896 -2.179 -1.595 0.00 0.00 -0.233 F BRANCH 14 18 ATOM 16 C LIG 1 7.180 -2.677 -1.142 0.00 0.00 +0.151 C ATOM 17 N LIG 1 6.248 -3.451 -1.923 0.00 0.00 -0.318 N ATOM 18 C LIG 1 4.945 -3.141 -2.227 0.00 0.00 +0.171 A ATOM 19 N LIG 1 4.452 -4.116 -2.972 0.00 0.00 -0.132 NA ATOM 20 N LIG 1 5.431 -5.066 -3.148 0.00 0.00 -0.138 NA ATOM 21 C LIG 1 6.509 -4.640 -2.530 0.00 0.00 +0.224 A ENDBRANCH 14 18 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.283 2.449 0.463 0.00 0.00 +0.126 A ATOM 23 N LIG 1 -1.945 2.155 -0.687 0.00 0.00 -0.247 NA ATOM 24 C LIG 1 -3.279 1.940 -0.605 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -3.916 1.865 0.639 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -3.205 2.092 1.820 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -1.865 2.459 1.716 0.00 0.00 +0.038 A BRANCH 24 28 ATOM 28 C LIG 1 -4.050 1.859 -1.907 0.00 0.00 +0.038 C ATOM 29 C LIG 1 -5.426 2.467 -2.063 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -4.240 3.165 -2.661 0.00 0.00 +0.010 C ENDBRANCH 24 28 BRANCH 26 31 ATOM 31 C LIG 1 -3.847 1.898 3.180 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -3.842 0.528 3.703 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 -4.742 -0.422 3.046 0.00 0.00 +0.091 C ATOM 34 C LIG 1 -4.228 -1.749 3.566 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -4.494 -3.013 2.775 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -5.181 -2.797 4.090 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.892 -1.538 4.231 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -2.531 -0.116 3.812 0.00 0.00 +0.085 C ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 3 22 TORSDOF 8