REMARK Name = BDB064618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.340 1.749 -1.198 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.425 1.773 -2.222 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.461 0.742 -2.598 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.957 1.177 -3.969 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.006 2.701 -3.885 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.260 2.958 -3.047 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.048 2.741 -0.970 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.290 0.655 -1.603 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.370 -0.552 -1.629 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.049 -1.348 -2.109 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.049 1.585 -0.876 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.384 -0.883 -0.625 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.464 -2.422 -0.584 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.838 -3.139 -1.365 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.251 -2.979 0.377 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.674 -2.438 1.124 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.257 -3.988 0.461 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.736 -0.239 -0.978 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.685 -0.115 0.192 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.925 -0.765 0.177 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.801 -0.642 1.261 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.465 0.131 2.382 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.223 0.785 2.383 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.347 0.672 1.299 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.388 0.259 3.522 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.974 -0.063 4.826 0.00 0.00 +0.008 A ATOM 27 C LIG 1 6.847 0.060 5.910 0.00 0.00 +0.001 A ATOM 28 C LIG 1 8.150 0.508 5.708 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.580 0.833 4.424 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.706 0.708 3.342 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -1.088 3.253 -5.188 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.140 4.221 -5.092 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.482 0.488 -0.299 0.00 0.00 +0.169 C BRANCH 33 36 ATOM 34 C LIG 1 -3.204 1.451 3.381 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -2.931 0.667 2.126 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -3.693 1.046 1.048 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -4.181 1.938 1.075 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -2.125 -0.259 2.100 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -4.644 -0.485 -0.729 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.065 -1.397 0.462 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -5.924 0.313 -1.090 0.00 0.00 +0.018 C BRANCH 39 42 ATOM 42 C LIG 1 -4.156 -1.405 -1.870 0.00 0.00 -0.039 A ATOM 43 C LIG 1 -3.165 -2.381 -1.613 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -2.670 -3.208 -2.624 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.158 -3.084 -3.920 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.138 -2.135 -4.200 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.632 -1.302 -3.189 0.00 0.00 +0.004 A ENDBRANCH 39 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 11