REMARK Name = BDB014620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.309 0.916 4.095 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.773 1.098 2.236 0.00 0.00 +0.147 A ATOM 3 C LIG 1 0.785 1.664 3.054 0.00 0.00 +0.147 A ATOM 4 C LIG 1 0.389 2.984 2.818 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.967 3.720 1.779 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.959 3.155 0.980 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.369 1.845 1.210 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 2.231 -0.605 2.453 0.00 0.00 +0.064 S ATOM 9 O LIG 1 1.025 -1.374 2.704 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 3.353 -0.627 3.366 0.00 0.00 -0.153 OA BRANCH 8 12 ATOM 11 C LIG 1 1.751 -1.275 -0.125 0.00 0.00 +0.131 C ATOM 12 N LIG 1 2.776 -1.085 0.916 0.00 0.00 -0.178 NA BRANCH 12 13 ATOM 13 C LIG 1 3.848 -2.116 0.894 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 C LIG 1 5.242 -1.447 0.842 0.00 0.00 +0.101 C BRANCH 14 15 ATOM 15 N LIG 1 5.426 -0.509 -0.285 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 6.542 0.408 -0.024 0.00 0.00 +0.084 C ATOM 17 C LIG 1 6.872 1.245 -1.258 0.00 0.00 +0.015 C ATOM 18 C LIG 1 7.309 0.372 -2.433 0.00 0.00 +0.002 C ATOM 19 C LIG 1 6.849 -1.075 -2.283 0.00 0.00 +0.015 C ATOM 20 C LIG 1 5.488 -1.170 -1.595 0.00 0.00 +0.084 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.058 1.078 4.453 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 -2.075 0.679 3.379 0.00 0.00 +0.251 C ATOM 23 N LIG 1 -1.683 -0.376 2.586 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.794 -0.842 2.790 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -3.157 1.248 3.259 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.544 -0.953 1.563 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 -2.736 -0.014 0.360 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -1.444 0.378 -0.138 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -1.002 0.798 0.623 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -3.515 -0.691 -0.788 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -4.848 -1.213 -0.434 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -5.461 -1.926 -1.572 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.057 -1.034 -2.643 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -6.426 0.294 -2.357 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -7.006 1.087 -3.357 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.244 0.558 -4.625 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.898 -0.762 -4.906 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.142 0.886 -0.999 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -6.310 -1.555 -3.920 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.787 -0.183 0.045 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13