REMARK Name = BDB039562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.273 -1.331 1.394 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 2.317 0.051 0.844 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.997 0.835 0.995 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.887 1.739 -0.010 0.00 0.00 -0.203 F ATOM 5 F LIG 1 1.059 1.557 2.152 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.207 -0.101 1.044 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.556 0.552 1.095 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.014 1.602 1.895 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.351 1.998 1.792 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -4.168 1.312 0.900 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.591 1.515 0.604 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -6.275 2.401 1.076 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.958 0.528 -0.301 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.808 -0.242 -0.763 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.715 0.267 0.101 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.402 -0.098 0.200 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.801 -1.097 -0.511 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.387 -0.838 -0.305 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -0.048 -1.103 2.216 0.00 0.00 +0.036 C ATOM 20 C LIG 1 1.420 -1.384 2.584 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -7.225 0.504 -1.023 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.259 1.574 -2.125 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -6.260 1.958 -2.732 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.508 2.015 -2.498 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -8.530 2.695 -3.245 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -9.727 1.575 -2.048 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -10.771 1.965 -2.564 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -9.711 0.527 -0.960 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.450 0.626 -0.117 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.623 -1.843 1.681 0.00 0.00 +0.119 C BRANCH 30 33 ATOM 31 C LIG 1 6.393 -1.398 -0.929 0.00 0.00 -0.015 A ATOM 32 C LIG 1 5.614 -1.244 0.228 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.460 -2.019 0.432 0.00 0.00 -0.033 A ATOM 34 C LIG 1 4.089 -2.957 -0.541 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.857 -3.120 -1.692 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.004 -2.346 -1.884 0.00 0.00 +0.008 A BRANCH 31 41 ATOM 37 C LIG 1 9.663 2.341 -0.900 0.00 0.00 +0.172 C ATOM 38 N LIG 1 9.018 1.069 -1.119 0.00 0.00 -0.274 N ATOM 39 N LIG 1 9.656 0.118 -1.823 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 8.784 -0.894 -1.839 0.00 0.00 +0.142 A ATOM 41 C LIG 1 7.589 -0.600 -1.141 0.00 0.00 +0.020 A ATOM 42 C LIG 1 7.780 0.690 -0.688 0.00 0.00 +0.116 A ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 4