REMARK Name = BDB011407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.007 -0.505 -1.103 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -1.165 0.468 -0.557 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.113 0.030 -0.740 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.476 0.510 -0.403 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.280 -0.610 -0.990 0.00 0.00 -0.237 N ATOM 6 C LIG 1 1.473 -1.583 -1.631 0.00 0.00 +0.255 C ATOM 7 O LIG 1 1.786 -2.567 -2.277 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.118 -1.149 -1.417 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.205 -1.505 -1.663 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.674 -0.589 -1.112 0.00 0.00 +0.163 A ATOM 11 N LIG 1 4.537 -1.648 -1.336 0.00 0.00 -0.250 N ATOM 12 C LIG 1 4.286 -3.070 -1.259 0.00 0.00 +0.174 C ATOM 13 N LIG 1 5.837 -1.269 -1.459 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 5.823 0.048 -1.235 0.00 0.00 +0.097 A ATOM 15 C LIG 1 7.077 0.832 -1.263 0.00 0.00 +0.070 C ATOM 16 C LIG 1 4.519 0.493 -0.997 0.00 0.00 +0.186 A ATOM 17 F LIG 1 4.157 1.760 -0.766 0.00 0.00 -0.200 F ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.707 0.673 1.089 0.00 0.00 -0.021 A ATOM 19 C LIG 1 1.521 -0.394 1.988 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.726 -0.218 3.358 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.120 1.025 3.845 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.369 1.243 5.533 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.313 2.093 2.974 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.108 1.919 1.603 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.248 -0.930 -0.040 0.00 0.00 +0.228 A ATOM 26 C LIG 1 -3.466 -0.479 -1.090 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -4.186 -0.054 -2.186 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -5.534 -0.024 -2.239 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -6.181 -0.473 -1.161 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.598 -0.914 -0.046 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.558 -0.438 -1.190 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.874 0.247 -1.862 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.929 -0.382 -0.253 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -4.468 -1.945 2.067 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.592 -1.409 1.082 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.510 1.741 0.079 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -2.381 2.650 -0.789 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.088 1.570 1.482 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6