REMARK Name = BDB050332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.103 2.083 4.442 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.028 0.063 0.404 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.942 0.654 -0.235 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.951 1.309 0.513 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.072 1.341 1.923 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.061 2.002 2.645 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.010 2.634 1.990 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.111 2.589 0.605 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.132 0.755 2.536 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -0.865 1.924 -0.131 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.064 0.123 1.783 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -4.799 -1.060 -1.505 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -5.072 -0.620 -0.394 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -6.337 -0.683 0.157 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -6.563 -0.128 0.971 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -7.451 -1.277 -0.571 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 C LIG 1 -7.978 -0.362 -1.696 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 -9.189 -0.875 -2.363 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 -10.352 -0.924 -1.448 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -11.690 -0.816 -2.199 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -11.838 0.441 -2.874 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -10.591 0.985 -3.329 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -9.516 -0.086 -3.574 0.00 0.00 +0.112 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 S LIG 1 -0.291 0.259 4.953 0.00 0.00 -0.050 S BRANCH 24 25 ATOM 25 C LIG 1 1.467 0.641 4.998 0.00 0.00 +0.045 A ATOM 26 C LIG 1 2.302 0.371 3.898 0.00 0.00 +0.085 A ATOM 27 C LIG 1 3.674 0.699 4.024 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.532 0.460 2.938 0.00 0.00 +0.024 A ATOM 29 C LIG 1 4.033 -0.088 1.757 0.00 0.00 +0.055 A ATOM 30 C LIG 1 2.686 -0.403 1.725 0.00 0.00 +0.124 A ATOM 31 C LIG 1 4.173 1.256 5.216 0.00 0.00 +0.010 A ATOM 32 C LIG 1 3.326 1.503 6.291 0.00 0.00 +0.002 A ATOM 33 N LIG 1 1.832 -0.180 2.754 0.00 0.00 -0.253 NA ATOM 34 C LIG 1 1.975 1.196 6.183 0.00 0.00 +0.018 A BRANCH 29 35 ATOM 35 C LIG 1 4.855 -0.377 0.557 0.00 0.00 +0.246 C ATOM 36 N LIG 1 6.080 0.251 0.460 0.00 0.00 -0.310 N ATOM 37 H LIG 1 6.359 0.956 1.126 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.427 -1.135 -0.306 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 6.942 0.041 -0.693 0.00 0.00 +0.120 C BRANCH 39 40 ATOM 40 C LIG 1 7.709 -1.295 -0.616 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 8.646 -1.612 -1.705 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 7.974 -1.782 -3.007 0.00 0.00 +0.112 C ATOM 43 C LIG 1 8.985 -2.171 -4.098 0.00 0.00 +0.175 C ATOM 44 O LIG 1 10.029 -1.192 -4.209 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 10.715 -1.062 -2.957 0.00 0.00 +0.175 C ATOM 46 C LIG 1 9.746 -0.643 -1.839 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11