REMARK Name = BDB041382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 -0.584 -1.715 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.618 -1.522 -2.688 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.172 -2.848 -2.683 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.748 -3.608 -3.756 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.597 -2.867 -4.541 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.266 -3.251 -1.673 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.189 -2.352 -0.697 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.713 -1.257 -4.005 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.278 -1.036 -0.736 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.667 0.857 -1.674 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.635 0.048 0.414 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.732 0.579 -0.355 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.831 1.936 -0.393 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.875 2.789 -0.950 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -5.052 4.144 -0.976 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -6.201 4.616 -0.467 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -7.211 3.854 0.071 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.596 2.304 -1.611 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.063 0.979 -1.236 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.020 2.479 0.098 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.257 0.716 0.191 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -6.233 -0.831 2.190 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.984 -0.006 1.911 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -6.314 5.965 -0.525 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -5.471 6.182 -0.963 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 1.136 -2.843 0.400 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 2.397 -1.966 0.523 0.00 0.00 -0.035 A ATOM 28 C LIG 1 3.491 -2.132 -0.368 0.00 0.00 -0.023 A ATOM 29 C LIG 1 3.499 -3.171 -1.454 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.588 -1.290 -0.196 0.00 0.00 +0.068 A ATOM 31 N LIG 1 5.793 -1.250 -0.958 0.00 0.00 -0.262 N ATOM 32 H LIG 1 5.546 -0.984 -1.914 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 6.641 -0.254 -0.331 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 7.389 -0.767 0.152 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 5.830 0.410 0.645 0.00 0.00 -0.247 N ATOM 36 C LIG 1 4.640 -0.295 0.786 0.00 0.00 +0.068 A ATOM 37 C LIG 1 3.586 -0.117 1.651 0.00 0.00 +0.027 A ATOM 38 C LIG 1 2.470 -0.951 1.517 0.00 0.00 +0.006 A BRANCH 35 39 ATOM 39 C LIG 1 6.412 1.216 1.718 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 6.213 2.729 1.448 0.00 0.00 +0.078 C ATOM 41 C LIG 1 6.960 3.195 0.195 0.00 0.00 +0.042 C ATOM 42 C LIG 1 6.685 3.535 2.661 0.00 0.00 +0.042 C BRANCH 40 43 ATOM 43 O LIG 1 4.820 3.020 1.269 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 4.522 2.424 0.553 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 26 27 BRANCH 26 45 ATOM 45 C LIG 1 0.367 -3.032 1.724 0.00 0.00 +0.133 C BRANCH 45 46 ATOM 46 C LIG 1 -0.604 -4.178 1.639 0.00 0.00 +0.306 C ATOM 47 O LIG 1 -0.441 -5.238 1.059 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 -1.730 -3.949 2.343 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 -2.265 -4.760 2.209 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 26 45 ENDBRANCH 7 26 TORSDOF 12