REMARK Name = BDB044768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.326 -1.891 -1.461 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.670 -1.112 -1.543 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.084 -2.794 -0.444 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.926 -3.605 -0.066 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.340 -2.706 0.143 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 C LIG 1 0.595 -3.860 1.122 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 2.005 -3.873 1.727 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 3.097 -4.168 0.699 0.00 0.00 -0.003 C ATOM 9 C LIG 1 4.464 -4.268 1.358 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 0.507 -1.484 0.850 0.00 0.00 -0.295 OA BRANCH 10 11 ATOM 11 P LIG 1 1.277 -0.272 0.132 0.00 0.00 +0.331 P ATOM 12 O LIG 1 2.542 -0.665 -0.560 0.00 0.00 -0.259 OA BRANCH 11 13 ATOM 13 O LIG 1 0.152 0.272 -0.881 0.00 0.00 -0.324 OA ATOM 14 H LIG 1 -0.532 0.844 -0.433 0.00 0.00 +0.220 HD ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 C LIG 1 1.450 0.965 1.406 0.00 0.00 +0.127 C BRANCH 15 16 ATOM 16 C LIG 1 1.768 2.376 0.923 0.00 0.00 +0.012 C BRANCH 16 17 ATOM 17 C LIG 1 3.097 2.528 0.176 0.00 0.00 +0.005 C BRANCH 17 18 ATOM 18 C LIG 1 4.348 2.134 0.970 0.00 0.00 +0.035 C BRANCH 18 19 ATOM 19 C LIG 1 4.571 2.970 2.208 0.00 0.00 -0.047 A ATOM 20 C LIG 1 4.912 4.326 2.099 0.00 0.00 +0.003 A ATOM 21 C LIG 1 5.109 5.101 3.243 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.972 4.530 4.507 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.639 3.182 4.627 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.440 2.405 3.483 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.640 -1.722 -2.070 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 -2.541 -1.802 -3.612 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -2.115 -3.155 -4.231 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -0.586 -3.361 -4.244 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -0.168 -4.833 -4.262 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.154 -5.690 -5.042 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.558 -5.644 -4.436 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.843 -4.367 -3.641 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -3.274 -0.365 -1.617 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 -2.447 0.755 -1.935 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -1.875 0.536 -2.690 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -3.597 -0.350 -0.108 0.00 0.00 +0.045 C BRANCH 36 37 ATOM 37 C LIG 1 -3.961 1.020 0.504 0.00 0.00 +0.074 C ATOM 38 C LIG 1 -4.991 1.779 -0.332 0.00 0.00 +0.017 C BRANCH 37 41 ATOM 39 N LIG 1 -2.959 3.060 1.435 0.00 0.00 -0.315 N ATOM 40 H LIG 1 -3.901 3.427 1.409 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -2.708 1.855 0.811 0.00 0.00 +0.216 C ATOM 42 O LIG 1 -1.560 1.466 0.597 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 -1.882 3.986 1.728 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 -2.312 5.030 2.755 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 -0.601 6.813 2.122 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -1.161 5.923 3.221 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 23