REMARK Name = BDB025550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.052 1.669 1.345 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.204 0.918 1.309 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.332 -0.183 0.480 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.370 -0.554 -0.201 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.211 1.548 2.155 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.750 3.002 2.267 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.228 2.908 2.214 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.189 0.484 1.194 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.977 0.470 0.202 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.129 0.799 2.017 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.026 0.394 3.176 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.170 -0.480 1.634 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.798 -0.128 -0.689 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.786 -1.012 -1.083 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.610 -1.126 -0.337 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.433 -0.367 0.826 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.440 0.529 1.216 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.611 0.648 0.466 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.986 -2.418 -1.345 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.984 -0.994 -1.784 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.034 -0.030 -1.473 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.482 1.466 -2.204 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.869 0.710 -2.870 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.033 -0.561 -2.583 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -2.236 3.747 1.153 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.885 4.651 1.226 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.675 -0.939 0.480 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 N LIG 1 -3.618 -0.277 -0.412 0.00 0.00 -0.239 N ATOM 29 N LIG 1 -3.284 0.065 -1.668 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -4.320 0.693 -2.210 0.00 0.00 -0.134 NA ATOM 31 C LIG 1 -5.308 0.741 -1.277 0.00 0.00 +0.098 A ATOM 32 C LIG 1 -4.894 0.119 -0.125 0.00 0.00 +0.135 A BRANCH 31 33 ATOM 33 C LIG 1 -6.687 1.429 -1.500 0.00 0.00 +0.111 C ATOM 34 C LIG 1 -6.939 2.705 -0.708 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -6.665 2.790 -2.182 0.00 0.00 +0.023 C BRANCH 33 36 ATOM 36 C LIG 1 -7.833 0.492 -1.763 0.00 0.00 +0.401 C ATOM 37 F LIG 1 -7.612 -0.288 -2.847 0.00 0.00 -0.170 F ATOM 38 F LIG 1 -8.045 -0.322 -0.698 0.00 0.00 -0.170 F ATOM 39 F LIG 1 -8.989 1.168 -1.984 0.00 0.00 -0.170 F ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -2.566 -2.491 0.260 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -2.126 -2.901 -1.156 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -1.574 -3.097 1.280 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -3.940 -3.147 0.525 0.00 0.00 +0.013 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 10