REMARK Name = BDB045187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 -1.968 -0.201 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.306 -1.111 -0.096 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.770 -1.402 0.769 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -0.700 -2.561 1.552 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.395 -3.419 1.453 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.438 -3.123 0.578 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.930 -0.433 0.845 0.00 0.00 +0.042 C ATOM 8 C LIG 1 -2.643 -0.113 -0.498 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.885 0.651 -0.013 0.00 0.00 +0.115 C ATOM 10 N LIG 1 -4.193 0.061 1.278 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -5.346 0.260 2.000 0.00 0.00 +0.408 C ATOM 12 O LIG 1 -5.552 -0.274 3.084 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -3.112 -0.773 1.765 0.00 0.00 +0.119 C BRANCH 8 14 ATOM 14 C LIG 1 -3.042 -1.364 -1.307 0.00 0.00 +0.126 C BRANCH 14 15 ATOM 15 C LIG 1 -3.605 -0.995 -2.654 0.00 0.00 +0.305 C ATOM 16 O LIG 1 -3.646 0.116 -3.153 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.083 -2.067 -3.313 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 -4.410 -1.708 -4.165 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 8 14 BRANCH 11 19 ATOM 19 O LIG 1 -6.218 1.125 1.348 0.00 0.00 -0.411 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.432 1.367 2.000 0.00 0.00 +0.133 A ATOM 21 C LIG 1 -7.693 2.667 2.427 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.918 2.954 3.030 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.872 1.946 3.187 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.607 0.650 2.738 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.385 0.357 2.133 0.00 0.00 +0.046 A ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 O LIG 1 2.498 -1.794 -0.998 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 2.555 -0.667 -1.878 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 3.083 0.582 -1.171 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 29 C LIG 1 4.772 -0.854 1.371 0.00 0.00 +0.088 C ATOM 30 C LIG 1 5.193 -0.098 0.178 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.539 0.497 -0.879 0.00 0.00 +0.086 A ATOM 32 N LIG 1 5.462 1.067 -1.728 0.00 0.00 -0.214 NA ATOM 33 C LIG 1 6.628 0.799 -1.169 0.00 0.00 +0.228 A ATOM 34 O LIG 1 6.534 0.089 0.000 0.00 0.00 -0.440 OA BRANCH 33 35 ATOM 35 C LIG 1 7.971 1.152 -1.621 0.00 0.00 +0.037 A ATOM 36 C LIG 1 8.133 1.883 -2.808 0.00 0.00 +0.013 A ATOM 37 C LIG 1 9.405 2.236 -3.267 0.00 0.00 +0.001 A ATOM 38 C LIG 1 10.534 1.860 -2.542 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.393 1.134 -1.361 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.119 0.782 -0.904 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11