REMARK Name = BDB033353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.374 -2.154 0.988 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.993 -2.498 1.199 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.634 -1.157 0.514 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.388 -1.223 -0.997 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.015 -1.768 -1.268 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.045 -0.950 -0.602 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.832 -0.926 0.855 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.460 -0.342 1.199 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.074 -0.748 0.900 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.736 -2.209 1.624 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.444 -2.717 1.716 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.180 -3.800 2.482 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.196 -4.318 3.189 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.459 -3.872 3.203 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.696 -2.810 2.413 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.098 -1.143 0.852 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.472 -0.176 -1.280 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.255 -1.331 -0.508 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.218 -2.576 -1.151 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.342 -2.651 -2.542 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.495 -1.488 -3.289 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.591 -1.568 -4.622 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.549 -0.246 -2.674 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.607 1.725 -0.114 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.447 1.155 -0.659 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.348 1.711 -0.670 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.508 1.063 -1.642 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.993 1.195 -0.209 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.226 -0.079 0.601 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.428 3.041 0.548 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.065 4.174 -0.258 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.909 3.034 2.002 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.389 -1.457 -0.949 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.576 -0.553 -0.533 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.800 -1.177 -0.966 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.385 -0.585 -2.118 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.770 0.891 -1.882 0.00 0.00 +0.094 C ATOM 38 C LIG 1 5.745 1.625 -1.005 0.00 0.00 +0.024 C ATOM 39 C LIG 1 4.410 0.895 -1.031 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.150 1.131 -1.436 0.00 0.00 -0.222 NA ATOM 41 H LIG 1 8.757 0.903 -2.218 0.00 0.00 +0.139 HD BRANCH 40 42 ATOM 42 S LIG 1 8.883 0.258 -0.176 0.00 0.00 +0.136 S ATOM 43 O LIG 1 9.352 -0.921 -0.868 0.00 0.00 -0.227 OA ATOM 44 N LIG 1 7.930 0.320 1.011 0.00 0.00 -0.235 NA ATOM 45 H LIG 1 8.286 -0.236 1.787 0.00 0.00 +0.199 HD BRANCH 42 46 ATOM 46 C LIG 1 10.322 1.184 0.302 0.00 0.00 +0.062 A ATOM 47 C LIG 1 11.537 0.522 0.501 0.00 0.00 +0.019 A ATOM 48 C LIG 1 12.666 1.260 0.857 0.00 0.00 +0.001 A ATOM 49 C LIG 1 12.576 2.646 1.012 0.00 0.00 +0.000 A ATOM 50 C LIG 1 11.360 3.300 0.809 0.00 0.00 +0.001 A ATOM 51 C LIG 1 10.227 2.571 0.450 0.00 0.00 +0.019 A ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11