REMARK Name = BDB040719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.187 -1.764 0.854 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.772 -2.757 1.804 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.341 -2.213 1.627 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -1.038 -0.940 1.108 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.141 -0.499 -0.053 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -5.040 0.321 -0.300 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.223 1.540 -0.829 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.739 -0.086 -0.004 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.498 -1.341 0.565 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.595 -2.173 0.810 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -5.890 -1.750 0.506 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -6.911 -2.577 0.774 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -10.409 2.634 -1.693 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -9.538 1.874 -1.280 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.657 1.270 -2.141 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -8.774 1.491 -3.120 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.718 0.306 -1.855 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -7.116 -0.255 -2.769 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.551 -0.065 -0.383 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -7.999 1.089 0.522 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -9.424 1.492 0.175 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 0.432 -2.065 2.873 0.00 0.00 -0.275 N ATOM 23 H LIG 1 0.189 -2.574 3.714 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 1.563 -1.314 3.011 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.185 -1.260 4.061 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 1.895 -0.652 1.874 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.102 0.137 1.972 0.00 0.00 +0.213 C ATOM 28 C LIG 1 4.439 -0.623 1.974 0.00 0.00 +0.155 C ATOM 29 N LIG 1 4.905 0.335 0.971 0.00 0.00 -0.278 N ATOM 30 C LIG 1 5.949 0.098 0.112 0.00 0.00 +0.305 C ATOM 31 N LIG 1 6.056 0.936 -0.965 0.00 0.00 -0.280 N ATOM 32 C LIG 1 7.192 1.105 -1.829 0.00 0.00 +0.040 C ATOM 33 C LIG 1 8.622 1.209 -1.327 0.00 0.00 +0.026 C ATOM 34 C LIG 1 9.053 0.600 -2.685 0.00 0.00 +0.004 C ATOM 35 C LIG 1 7.605 0.076 -2.860 0.00 0.00 +0.026 C ATOM 36 C LIG 1 6.568 2.385 -2.348 0.00 0.00 +0.045 C ATOM 37 C LIG 1 5.607 2.312 -1.150 0.00 0.00 +0.112 C ATOM 38 O LIG 1 6.742 -0.824 0.306 0.00 0.00 -0.252 OA ATOM 39 C LIG 1 3.561 0.803 0.664 0.00 0.00 +0.155 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 5