REMARK Name = BDB013599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.623 -0.642 0.696 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.869 -0.544 0.379 0.00 0.00 -0.037 A ATOM 3 C LIG 1 1.697 0.470 0.898 0.00 0.00 +0.036 A ATOM 4 C LIG 1 3.054 0.506 0.536 0.00 0.00 +0.113 A ATOM 5 N LIG 1 4.046 1.381 0.892 0.00 0.00 -0.129 NA ATOM 6 N LIG 1 5.165 0.999 0.293 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 4.885 -0.107 -0.425 0.00 0.00 -0.242 N ATOM 8 C LIG 1 3.564 -0.458 -0.322 0.00 0.00 +0.089 A ATOM 9 C LIG 1 2.785 -1.485 -0.858 0.00 0.00 +0.030 A ATOM 10 C LIG 1 1.432 -1.499 -0.494 0.00 0.00 +0.006 A BRANCH 7 11 ATOM 11 C LIG 1 5.944 -0.790 -1.137 0.00 0.00 +0.164 C BRANCH 11 12 ATOM 12 C LIG 1 6.763 -1.685 -0.208 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 N LIG 1 7.639 -0.945 0.674 0.00 0.00 -0.279 N ATOM 14 H LIG 1 7.259 -0.503 1.503 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 8.799 -0.386 0.228 0.00 0.00 +0.401 C ATOM 16 O LIG 1 9.284 -0.590 -0.873 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 9.282 0.434 1.184 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 10.481 1.216 0.956 0.00 0.00 +0.107 C ATOM 19 C LIG 1 11.702 0.316 0.739 0.00 0.00 +0.055 C ATOM 20 C LIG 1 10.681 2.007 2.258 0.00 0.00 +0.055 C ATOM 21 C LIG 1 10.286 2.207 -0.196 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 26 ATOM 22 C LIG 1 -4.380 1.465 -3.259 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.389 0.864 -2.302 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -3.586 -0.401 -1.714 0.00 0.00 -0.028 A ATOM 25 C LIG 1 -2.629 -0.882 -0.805 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -1.512 -0.123 -0.429 0.00 0.00 -0.039 A ATOM 27 C LIG 1 -1.330 1.130 -1.018 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.253 1.611 -1.950 0.00 0.00 +0.004 A BRANCH 24 29 ATOM 29 C LIG 1 -4.817 -1.249 -1.964 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 N LIG 1 -6.011 -0.747 -1.216 0.00 0.00 -0.169 NA ATOM 31 S LIG 1 -6.263 -1.578 0.268 0.00 0.00 +0.065 S ATOM 32 O LIG 1 -6.948 -2.818 -0.028 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 -4.995 -1.609 0.979 0.00 0.00 -0.153 OA ATOM 34 C LIG 1 -7.343 -0.539 1.205 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -8.595 -0.177 0.717 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -9.476 0.550 1.520 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -9.089 0.955 2.798 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -7.825 0.621 3.279 0.00 0.00 +0.002 A ATOM 39 O LIG 1 -9.042 -0.517 -0.526 0.00 0.00 -0.486 OA ATOM 40 C LIG 1 -8.320 0.202 -1.539 0.00 0.00 +0.186 C ATOM 41 C LIG 1 -9.337 0.551 -2.624 0.00 0.00 +0.053 C ATOM 42 C LIG 1 -6.953 -0.130 2.488 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -7.212 -0.684 -2.115 0.00 0.00 +0.154 C ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 1 44 ATOM 44 C LIG 1 -1.115 -0.017 2.013 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -0.795 -0.916 3.174 0.00 0.00 +0.306 C ATOM 46 O LIG 1 0.205 -0.803 3.868 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.723 -1.882 3.377 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -2.491 -1.855 2.768 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 12