REMARK Name = BDB036765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 0.646 -1.787 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.169 0.902 -1.185 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -1.984 -0.399 -1.205 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -1.998 -1.017 -2.616 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.538 -1.219 -3.063 0.00 0.00 +0.175 C ATOM 6 O LIG 1 0.151 0.042 -3.078 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.321 -0.211 -0.660 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -4.347 0.178 -1.441 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -5.432 0.222 -0.681 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -5.083 -0.143 0.596 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.737 -0.435 0.622 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.022 -0.198 1.703 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.374 0.095 1.477 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -8.285 0.047 2.527 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -9.574 0.329 2.295 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.883 -0.290 3.813 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.544 -0.583 4.055 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.618 -0.537 3.006 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 20 ATOM 19 N LIG 1 2.310 1.967 -2.393 0.00 0.00 -0.301 N ATOM 20 C LIG 1 1.017 1.980 -1.868 0.00 0.00 +0.247 C ATOM 21 O LIG 1 0.522 3.023 -1.425 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 3.017 3.235 -2.489 0.00 0.00 +0.132 C BRANCH 19 23 ATOM 23 C LIG 1 3.123 0.749 -2.545 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 4.071 0.482 -1.356 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 3.323 0.470 -0.098 0.00 0.00 -0.342 N ATOM 26 H LIG 1 2.781 1.328 0.015 0.00 0.00 +0.146 HD BRANCH 25 30 ATOM 27 C LIG 1 5.114 -0.522 3.607 0.00 0.00 +0.120 A ATOM 28 C LIG 1 3.910 0.177 3.541 0.00 0.00 +0.047 A ATOM 29 C LIG 1 3.345 0.505 2.304 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.981 0.171 1.101 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.166 -0.566 1.182 0.00 0.00 +0.026 A ATOM 32 C LIG 1 5.738 -0.898 2.421 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 6.784 -1.494 4.989 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.559 -0.780 4.873 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 O LIG 1 -1.026 1.347 0.177 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -0.706 2.274 0.115 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -2.645 -0.152 -3.564 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -3.554 0.016 -3.231 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -0.446 -1.839 -4.460 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -0.933 -3.177 -4.436 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -0.974 -3.474 -5.362 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12