REMARK Name = BDB036771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.378 -1.836 -0.228 0.00 0.00 +0.235 C ATOM 2 C LIG 1 1.653 -1.066 -0.671 0.00 0.00 +0.179 C ATOM 3 C LIG 1 2.863 -1.438 0.199 0.00 0.00 +0.171 C ATOM 4 C LIG 1 2.434 -1.500 1.663 0.00 0.00 +0.172 C ATOM 5 C LIG 1 1.487 -2.708 1.791 0.00 0.00 +0.175 C ATOM 6 O LIG 1 0.675 -2.946 0.629 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.974 -0.522 0.003 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.875 0.769 0.363 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 5.025 1.354 0.062 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 5.858 0.415 -0.494 0.00 0.00 +0.113 A ATOM 11 C LIG 1 5.196 -0.792 -0.541 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 7.209 0.702 -0.947 0.00 0.00 +0.006 A ATOM 13 C LIG 1 8.025 -0.282 -1.518 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.313 0.040 -1.939 0.00 0.00 +0.124 A ATOM 15 F LIG 1 10.081 -0.913 -2.484 0.00 0.00 -0.205 F ATOM 16 C LIG 1 9.817 1.327 -1.805 0.00 0.00 +0.038 A ATOM 17 C LIG 1 9.018 2.316 -1.238 0.00 0.00 +0.003 A ATOM 18 C LIG 1 7.722 2.004 -0.813 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 20 ATOM 19 N LIG 1 -1.235 0.103 -0.549 0.00 0.00 -0.301 N ATOM 20 C LIG 1 -0.755 -0.901 0.289 0.00 0.00 +0.247 C ATOM 21 O LIG 1 -1.248 -1.065 1.409 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -1.027 0.177 -1.989 0.00 0.00 +0.132 C BRANCH 19 23 ATOM 23 C LIG 1 -2.191 1.064 0.015 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 -3.643 0.549 0.022 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -4.557 1.619 0.479 0.00 0.00 -0.329 N ATOM 26 C LIG 1 -4.713 1.683 1.939 0.00 0.00 +0.129 C BRANCH 25 28 ATOM 27 C LIG 1 -6.679 0.438 -0.192 0.00 0.00 +0.141 A ATOM 28 C LIG 1 -5.833 1.573 -0.146 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -6.273 2.768 -0.742 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -7.508 2.846 -1.382 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -8.329 1.725 -1.433 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -7.919 0.528 -0.840 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 -7.059 -1.847 0.412 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -6.222 -0.699 0.427 0.00 0.00 -0.493 OA ENDBRANCH 27 34 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 O LIG 1 1.953 -1.387 -2.047 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 2.557 -0.699 -2.384 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 1.769 -0.284 2.030 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 2.429 0.439 1.991 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 0.667 -2.718 3.085 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 1.530 -2.937 4.202 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 0.973 -2.834 4.994 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12