REMARK Name = BDB044173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 -0.247 2.684 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.995 -0.449 1.449 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.972 -1.397 1.081 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.915 0.458 0.980 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.041 1.592 1.448 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.797 -0.043 -0.177 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.993 0.806 -0.156 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.867 1.729 0.255 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.242 0.380 -0.528 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.439 -0.741 -1.002 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.380 1.383 -0.246 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -7.554 0.945 -1.000 0.00 0.00 -0.303 N ATOM 13 H LIG 1 -7.933 0.043 -0.740 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -7.746 1.355 -2.303 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -7.024 2.196 -2.834 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.913 0.664 -3.034 0.00 0.00 +0.039 C ATOM 17 C LIG 1 -10.216 0.852 -2.241 0.00 0.00 +0.020 C ATOM 18 C LIG 1 -9.090 1.297 -4.426 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -8.608 -0.832 -3.207 0.00 0.00 +0.020 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -6.660 1.404 1.266 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.716 2.411 1.658 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.422 3.782 1.675 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.406 4.711 2.018 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.689 4.280 2.349 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.990 2.920 2.343 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.009 1.989 1.997 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -2.043 0.041 -1.516 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.254 -1.145 -2.402 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.489 -1.675 -2.700 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.379 -1.354 -2.332 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.298 -2.740 -3.530 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.023 -2.918 -3.795 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.366 -1.932 -3.106 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.969 -1.206 2.779 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 O LIG 1 0.685 -2.440 2.111 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 1.430 -3.040 2.298 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.304 -0.603 2.304 0.00 0.00 +0.046 C BRANCH 37 38 ATOM 38 C LIG 1 2.773 -0.857 0.852 0.00 0.00 +0.080 C BRANCH 38 41 ATOM 39 N LIG 1 5.059 -1.368 0.151 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.636 -1.931 -0.580 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.250 -0.454 0.790 0.00 0.00 +0.217 C ATOM 42 O LIG 1 4.686 0.570 1.308 0.00 0.00 -0.275 OA BRANCH 39 43 ATOM 43 C LIG 1 6.497 -1.135 0.033 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.706 -0.382 -1.301 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.689 0.581 -1.264 0.00 0.00 -0.302 N ATOM 46 H LIG 1 8.235 0.693 -0.416 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 6.098 -0.666 -2.335 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.110 1.324 -2.451 0.00 0.00 +0.164 C BRANCH 48 49 ATOM 49 C LIG 1 8.964 0.388 -3.336 0.00 0.00 +0.231 C ATOM 50 O LIG 1 10.180 0.237 -3.225 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 8.239 -0.373 -4.216 0.00 0.00 -0.328 N ATOM 52 H LIG 1 7.265 -0.566 -3.978 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 8.730 -1.116 -4.694 0.00 0.00 +0.145 HD ENDBRANCH 48 49 BRANCH 48 54 ATOM 54 C LIG 1 8.865 2.623 -2.104 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 9.870 2.497 -1.002 0.00 0.00 +0.038 A ATOM 56 N LIG 1 11.008 1.727 -1.097 0.00 0.00 -0.348 N ATOM 57 H LIG 1 11.273 1.149 -1.892 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 11.672 1.832 0.090 0.00 0.00 +0.196 A ATOM 59 N LIG 1 11.036 2.612 0.932 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 9.926 3.050 0.260 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 7.280 -2.474 0.080 0.00 0.00 +0.015 C ATOM 62 C LIG 1 8.712 -2.343 -0.467 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 C LIG 1 6.059 -3.410 2.176 0.00 0.00 +0.004 C ATOM 64 C LIG 1 7.382 -3.060 1.512 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 43 61 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 65 ATOM 65 C LIG 1 1.936 -0.174 -0.252 0.00 0.00 -0.005 C ATOM 66 C LIG 1 1.867 1.351 -0.140 0.00 0.00 +0.008 C ATOM 67 C LIG 1 2.402 -0.562 -1.660 0.00 0.00 +0.008 C ENDBRANCH 38 65 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 68 ATOM 68 C LIG 1 -1.171 -0.355 3.929 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C LIG 1 -1.736 -1.743 4.305 0.00 0.00 -0.015 C ATOM 70 C LIG 1 -2.394 -1.655 5.690 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -2.757 -2.278 3.300 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 26