REMARK Name = BDB039556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.902 0.121 0.291 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -4.138 0.597 -0.760 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.513 1.080 -1.810 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.734 0.383 -0.396 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.584 0.722 -1.098 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.347 0.395 -0.531 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.315 -0.246 0.712 0.00 0.00 +0.010 A ATOM 8 C LIG 1 0.853 -0.764 1.512 0.00 0.00 +0.098 C ATOM 9 C LIG 1 1.351 -2.129 1.001 0.00 0.00 +0.274 C ATOM 10 F LIG 1 0.327 -2.942 0.642 0.00 0.00 -0.203 F ATOM 11 F LIG 1 2.002 -2.781 2.008 0.00 0.00 -0.203 F ATOM 12 C LIG 1 2.323 -1.962 -0.179 0.00 0.00 +0.161 C ATOM 13 N LIG 1 3.473 -1.062 0.065 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 3.390 -0.353 1.344 0.00 0.00 +0.086 C ATOM 15 C LIG 1 2.013 0.251 1.642 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.101 -0.954 2.852 0.00 0.00 +0.246 C ATOM 17 O LIG 1 -1.306 -1.175 2.587 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -1.495 -0.555 1.387 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -2.710 -0.259 0.838 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -4.089 -0.511 1.323 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 -8.481 1.340 -3.021 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -7.854 0.992 -2.023 0.00 0.00 +0.219 C ATOM 23 N LIG 1 -7.600 -0.335 -1.788 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -7.900 -0.967 -2.516 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -6.862 -0.897 -0.777 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -6.586 -2.096 -0.794 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 -6.358 0.043 0.320 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -7.086 1.384 0.344 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -7.316 1.990 -1.028 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 3.755 -0.209 -1.096 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 C LIG 1 5.117 0.451 -1.050 0.00 0.00 -0.023 A ATOM 32 C LIG 1 6.327 -0.273 -0.935 0.00 0.00 +0.024 A ATOM 33 C LIG 1 7.543 0.402 -0.927 0.00 0.00 +0.066 A ATOM 34 N LIG 1 8.498 -0.574 -0.807 0.00 0.00 -0.277 N ATOM 35 H LIG 1 9.503 -0.451 -0.768 0.00 0.00 +0.189 HD ATOM 36 N LIG 1 8.007 -1.822 -0.736 0.00 0.00 -0.181 NA ATOM 37 C LIG 1 7.648 1.790 -1.029 0.00 0.00 +0.028 A ATOM 38 C LIG 1 6.456 2.507 -1.145 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.686 -1.636 -0.807 0.00 0.00 +0.143 A ATOM 40 C LIG 1 5.220 1.856 -1.159 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3