REMARK Name = BDB030759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.090 -2.797 1.586 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -4.884 -1.707 0.530 0.00 0.00 +0.071 C ATOM 3 N LIG 1 -3.701 -0.936 0.900 0.00 0.00 -0.338 N ATOM 4 H LIG 1 -2.924 -1.510 1.205 0.00 0.00 +0.146 HD ATOM 5 C LIG 1 -3.325 0.286 0.338 0.00 0.00 +0.084 A ATOM 6 C LIG 1 -1.924 0.390 -0.172 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.402 1.634 -0.556 0.00 0.00 +0.054 A ATOM 8 N LIG 1 -2.242 2.779 -0.551 0.00 0.00 -0.308 N ATOM 9 C LIG 1 -3.589 2.694 -0.237 0.00 0.00 +0.295 A ATOM 10 O LIG 1 -4.354 3.656 -0.345 0.00 0.00 -0.264 OA ATOM 11 C LIG 1 -1.723 4.069 -0.981 0.00 0.00 +0.152 C ATOM 12 C LIG 1 -0.069 1.716 -0.992 0.00 0.00 +0.028 A ATOM 13 C LIG 1 0.738 0.579 -1.078 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.243 -0.673 -0.736 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -1.096 -0.750 -0.317 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -4.121 1.383 0.287 0.00 0.00 +0.207 A ATOM 17 O LIG 1 -5.434 1.471 0.719 0.00 0.00 -0.485 OA ATOM 18 C LIG 1 -6.080 0.363 1.331 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -6.132 -0.835 0.398 0.00 0.00 +0.063 C ENDROOT BRANCH 14 20 ATOM 20 N LIG 1 0.990 -1.860 -0.873 0.00 0.00 -0.298 N ATOM 21 H LIG 1 0.507 -2.683 -0.527 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 2.394 -2.061 -0.830 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.905 -3.313 -1.167 0.00 0.00 +0.099 A ATOM 24 CL LIG 1 1.909 -4.652 -1.583 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 4.275 -3.448 -1.137 0.00 0.00 +0.138 A ATOM 26 N LIG 1 5.114 -2.450 -0.803 0.00 0.00 -0.217 NA ATOM 27 C LIG 1 4.547 -1.266 -0.490 0.00 0.00 +0.253 A ATOM 28 N LIG 1 3.212 -1.040 -0.498 0.00 0.00 -0.194 NA BRANCH 27 29 ATOM 29 N LIG 1 5.402 -0.168 -0.121 0.00 0.00 -0.205 N ATOM 30 N LIG 1 6.761 -0.272 -0.086 0.00 0.00 -0.160 NA ATOM 31 C LIG 1 7.202 0.942 0.296 0.00 0.00 +0.166 A ATOM 32 C LIG 1 6.117 1.831 0.510 0.00 0.00 +0.054 A ATOM 33 C LIG 1 4.989 1.099 0.238 0.00 0.00 +0.118 A BRANCH 31 34 ATOM 34 C LIG 1 8.666 1.259 0.461 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.265 0.483 1.402 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.859 2.550 0.852 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.367 1.103 -0.694 0.00 0.00 -0.164 F ENDBRANCH 31 34 ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 14 20 TORSDOF 4