REMARK Name = BDB030492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.300 0.032 -0.312 0.00 0.00 +0.160 A ATOM 2 C LIG 1 -0.888 -0.569 0.104 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.344 -0.308 1.341 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.556 -1.415 -0.779 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.042 -1.623 -2.014 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.103 -1.000 -2.328 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.802 -0.179 -1.538 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.944 0.938 0.568 0.00 0.00 -0.324 N ATOM 9 H LIG 1 0.950 0.515 1.495 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.280 1.373 0.124 0.00 0.00 +0.137 C BRANCH 10 14 ATOM 11 N LIG 1 5.235 1.073 1.350 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 4.284 0.846 2.459 0.00 0.00 +0.088 C ATOM 13 C LIG 1 3.148 1.874 2.499 0.00 0.00 +0.051 C ATOM 14 C LIG 1 2.836 2.443 1.111 0.00 0.00 +0.084 C ATOM 15 C LIG 1 4.103 3.113 0.545 0.00 0.00 +0.051 C ATOM 16 C LIG 1 5.402 2.506 1.092 0.00 0.00 +0.088 C BRANCH 14 17 ATOM 17 O LIG 1 1.829 3.461 1.267 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 0.972 3.003 1.138 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 11 19 ATOM 19 C LIG 1 6.549 0.444 1.649 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 5.745 -1.588 0.558 0.00 0.00 -0.328 N ATOM 21 H LIG 1 5.098 -0.966 0.088 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.546 -2.578 0.568 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 6.440 -1.082 1.623 0.00 0.00 +0.225 C ATOM 24 O LIG 1 6.962 -1.818 2.453 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -2.743 -2.102 -0.430 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.387 -1.936 0.884 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -2.829 -2.612 2.111 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.140 -3.063 1.547 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.583 -2.556 -1.545 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -4.540 -1.487 -2.010 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -5.825 -1.403 -1.488 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -6.736 -0.469 -1.848 0.00 0.00 -0.251 NA ATOM 33 C LIG 1 -6.361 0.459 -2.775 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -5.089 0.446 -3.351 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -4.176 -0.532 -2.962 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 C LIG 1 -7.356 1.524 -3.220 0.00 0.00 +0.434 C ATOM 37 F LIG 1 -7.809 1.313 -4.491 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -8.469 1.619 -2.438 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -6.809 2.776 -3.235 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11