REMARK Name = BDB021027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.091 -5.038 -2.425 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.653 -3.772 -1.888 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.689 -3.541 -2.079 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.499 -2.692 -1.942 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.974 -1.516 -1.415 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.954 -1.551 -0.363 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.419 -0.194 -0.080 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.959 0.950 -0.614 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.220 2.018 -0.190 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.255 1.624 0.614 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.089 0.952 -1.518 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -1.366 0.257 0.692 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.866 -0.353 -1.405 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -5.627 -2.765 -2.421 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -0.462 -0.569 1.470 0.00 0.00 +0.011 A ATOM 16 C LIG 1 0.939 -0.583 1.216 0.00 0.00 +0.010 A ATOM 17 C LIG 1 1.772 -1.406 1.998 0.00 0.00 +0.072 A ATOM 18 N LIG 1 3.100 -1.482 1.818 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 3.687 -0.720 0.861 0.00 0.00 +0.083 A ATOM 20 C LIG 1 2.967 0.102 0.006 0.00 0.00 +0.044 A ATOM 21 C LIG 1 1.206 -2.181 3.000 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -0.164 -2.165 3.261 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.581 0.170 0.207 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -0.997 -1.357 2.498 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.126 -0.882 0.803 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.060 0.133 0.784 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.283 -0.476 0.785 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.574 0.168 0.781 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.213 -1.819 0.804 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.900 -2.062 0.862 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.604 0.893 -1.095 0.00 0.00 +0.374 C ATOM 32 F LIG 1 2.717 1.265 -2.066 0.00 0.00 -0.204 F ATOM 33 F LIG 1 4.160 2.056 -0.655 0.00 0.00 -0.204 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 34 ATOM 34 C LIG 1 -2.446 3.508 -0.575 0.00 0.00 +0.066 C ATOM 35 C LIG 1 -2.832 4.421 0.609 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -1.939 5.505 -0.036 0.00 0.00 +0.250 C ATOM 37 F LIG 1 -1.237 6.280 0.818 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -2.580 6.340 -0.887 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -1.159 4.354 -0.711 0.00 0.00 +0.086 C ENDBRANCH 9 34 TORSDOF 4