REMARK Name = BDB054412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.690 -1.961 1.049 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.011 -0.860 0.513 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.386 -0.816 0.525 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.127 -1.864 1.073 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.457 -2.963 1.611 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.942 -3.010 1.599 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.200 -2.014 1.038 0.00 0.00 +0.146 C BRANCH 7 9 ATOM 8 C LIG 1 4.480 -1.042 -0.882 0.00 0.00 +0.409 C ATOM 9 N LIG 1 3.736 -2.066 -0.318 0.00 0.00 -0.252 N ATOM 10 O LIG 1 5.049 -1.151 -1.964 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 4.489 0.107 -0.097 0.00 0.00 -0.411 OA BRANCH 11 15 ATOM 12 C LIG 1 6.815 3.287 -1.492 0.00 0.00 +0.120 A ATOM 13 C LIG 1 5.423 3.317 -1.629 0.00 0.00 +0.049 A ATOM 14 C LIG 1 4.650 2.244 -1.173 0.00 0.00 +0.050 A ATOM 15 C LIG 1 5.280 1.144 -0.597 0.00 0.00 +0.133 A ATOM 16 C LIG 1 6.662 1.105 -0.437 0.00 0.00 +0.050 A ATOM 17 C LIG 1 7.426 2.179 -0.894 0.00 0.00 +0.049 A BRANCH 12 19 ATOM 18 C LIG 1 7.117 5.408 -2.523 0.00 0.00 +0.277 C ATOM 19 O LIG 1 7.683 4.267 -1.891 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 8 11 BRANCH 9 20 ATOM 20 C LIG 1 3.688 -3.343 -1.031 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 4.851 -4.278 -0.719 0.00 0.00 +0.322 C ATOM 22 O LIG 1 5.014 -5.387 -1.208 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 5.730 -3.813 0.192 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 6.422 -4.506 0.226 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 -2.483 -1.694 1.022 0.00 0.00 -0.491 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.291 -2.733 1.588 0.00 0.00 +0.238 C BRANCH 26 27 ATOM 27 C LIG 1 -4.744 -2.310 1.432 0.00 0.00 +0.138 C BRANCH 27 28 ATOM 28 C LIG 1 -5.029 -1.160 2.385 0.00 0.00 +0.232 C ATOM 29 N LIG 1 -5.551 -0.015 1.811 0.00 0.00 -0.176 N ATOM 30 C LIG 1 -6.575 -0.161 0.891 0.00 0.00 +0.259 C ATOM 31 O LIG 1 -7.403 -1.071 0.932 0.00 0.00 -0.269 OA ATOM 32 C LIG 1 -5.425 1.193 2.477 0.00 0.00 +0.225 C ATOM 33 O LIG 1 -6.330 2.025 2.574 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -4.098 1.444 3.158 0.00 0.00 +0.110 C ATOM 35 O LIG 1 -4.838 -1.297 3.595 0.00 0.00 -0.275 OA BRANCH 30 36 ATOM 36 C LIG 1 -6.701 0.877 -0.173 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -5.572 1.498 -0.728 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -5.729 2.442 -1.745 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.004 2.761 -2.216 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.127 2.133 -1.677 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.977 1.187 -0.661 0.00 0.00 +0.013 A ENDBRANCH 30 36 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 13