REMARK Name = BDB004287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.818 -0.418 0.143 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.264 0.539 1.229 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.177 0.138 0.796 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.789 -0.985 1.645 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.166 -1.376 1.100 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -4.028 -0.182 1.028 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.489 0.896 0.186 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.128 1.337 0.727 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.556 -0.304 -0.566 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.397 -0.478 0.902 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.050 -1.179 1.928 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.420 -1.470 1.873 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.191 -1.066 0.777 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.552 -0.362 -0.251 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.181 -0.073 -0.185 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.691 -1.348 0.756 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.538 -0.177 1.328 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -12.022 -0.527 1.151 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.414 -0.788 -0.198 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.580 -1.602 -0.913 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.120 -2.116 -2.094 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.364 -2.969 -2.887 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.072 -3.319 -2.518 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.530 -2.794 -1.342 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.263 -1.899 -0.540 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.179 1.232 0.853 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.343 2.026 1.661 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.972 3.314 1.271 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.432 3.836 0.066 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.257 3.066 -0.749 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.625 1.774 -0.361 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.933 -3.458 -4.026 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.275 -3.999 -4.489 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.016 0.080 -0.665 0.00 0.00 +0.088 C BRANCH 34 44 ATOM 35 C LIG 1 10.176 -0.674 -0.947 0.00 0.00 +0.129 A ATOM 36 N LIG 1 9.670 0.544 -0.630 0.00 0.00 -0.207 NA ATOM 37 C LIG 1 8.329 0.613 -0.497 0.00 0.00 +0.237 A ATOM 38 O LIG 1 7.888 1.884 -0.196 0.00 0.00 -0.473 OA ATOM 39 C LIG 1 6.522 2.076 -0.576 0.00 0.00 +0.254 C ATOM 40 C LIG 1 5.622 0.993 0.027 0.00 0.00 +0.125 C ATOM 41 N LIG 1 6.069 -0.329 -0.452 0.00 0.00 -0.317 N ATOM 42 C LIG 1 5.110 -1.433 -0.358 0.00 0.00 +0.121 C ATOM 43 C LIG 1 3.871 -1.057 0.496 0.00 0.00 +0.103 C ATOM 44 N LIG 1 3.206 0.228 0.184 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 4.151 1.208 -0.399 0.00 0.00 +0.110 C ATOM 46 C LIG 1 7.435 -0.478 -0.633 0.00 0.00 +0.093 A ATOM 47 C LIG 1 8.021 -1.699 -0.984 0.00 0.00 +0.031 A ATOM 48 C LIG 1 9.404 -1.808 -1.139 0.00 0.00 +0.035 A BRANCH 35 51 ATOM 49 N LIG 1 12.303 0.466 -0.868 0.00 0.00 -0.299 N ATOM 50 H LIG 1 11.691 1.174 -0.462 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 11.667 -0.741 -1.086 0.00 0.00 +0.263 C ATOM 52 O LIG 1 12.248 -1.783 -1.360 0.00 0.00 -0.269 OA BRANCH 49 59 ATOM 53 O LIG 1 17.006 2.298 1.181 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 16.071 1.733 0.620 0.00 0.00 +0.219 C ATOM 55 N LIG 1 15.235 0.893 1.311 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.402 0.837 2.307 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.005 0.432 0.899 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.218 -0.042 1.718 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 13.729 0.530 -0.611 0.00 0.00 +0.160 C ATOM 60 C LIG 1 14.306 1.836 -1.145 0.00 0.00 +0.041 C ATOM 61 C LIG 1 15.797 1.889 -0.857 0.00 0.00 +0.098 C ENDBRANCH 49 59 ENDBRANCH 35 51 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 8