REMARK Name = BDB061882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.785 -0.139 1.360 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.100 0.651 0.228 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -0.489 1.857 0.646 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -1.955 1.914 0.496 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -2.177 2.519 -0.885 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.098 3.589 -0.922 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.048 3.001 -0.099 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.059 0.245 -0.936 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -2.782 0.641 0.803 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.142 0.783 0.610 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -4.442 1.487 -0.056 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -2.296 -0.392 1.260 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.024 -0.382 0.667 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 -5.115 -0.996 -0.742 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -4.802 -0.400 -1.771 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -5.620 -2.265 -0.811 0.00 0.00 -0.328 N ATOM 17 H LIG 1 -5.532 -2.892 -0.021 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -5.567 -2.692 -1.729 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 -6.415 -0.044 1.232 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 -7.110 1.124 0.568 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -7.850 0.944 -0.608 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.475 2.030 -1.223 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.367 3.305 -0.671 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.633 3.496 0.498 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.008 2.412 1.115 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 1.434 -2.526 1.647 0.00 0.00 +0.230 C ATOM 27 N LIG 1 1.082 -1.478 0.832 0.00 0.00 -0.301 N ATOM 28 H LIG 1 0.684 -1.671 -0.085 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 1.702 -2.382 2.838 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 1.483 -3.892 0.929 0.00 0.00 +0.137 C ATOM 31 C LIG 1 0.068 -4.456 0.835 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 3.756 -4.545 1.494 0.00 0.00 +0.101 C ATOM 33 N LIG 1 2.340 -4.846 1.666 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 2.110 -4.754 2.661 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 2.033 0.585 1.893 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 N LIG 1 3.177 0.468 0.996 0.00 0.00 -0.309 N ATOM 37 H LIG 1 3.450 -0.478 0.763 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.649 1.522 0.250 0.00 0.00 +0.244 C ATOM 39 O LIG 1 3.216 2.665 0.326 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 4.730 1.197 -0.719 0.00 0.00 +0.040 A ATOM 41 C LIG 1 5.700 0.220 -0.436 0.00 0.00 +0.060 A ATOM 42 C LIG 1 6.704 -0.076 -1.367 0.00 0.00 +0.148 A ATOM 43 C LIG 1 6.721 0.629 -2.575 0.00 0.00 +0.163 A ATOM 44 C LIG 1 5.772 1.624 -2.854 0.00 0.00 +0.034 A ATOM 45 C LIG 1 4.777 1.907 -1.922 0.00 0.00 +0.015 A BRANCH 43 46 ATOM 46 S LIG 1 7.980 0.317 -3.779 0.00 0.00 +0.151 S ATOM 47 F LIG 1 9.300 -0.147 -3.023 0.00 0.00 -0.056 F ATOM 48 O LIG 1 7.550 -0.813 -4.577 0.00 0.00 -0.138 OA ATOM 49 O LIG 1 8.328 1.588 -4.386 0.00 0.00 -0.138 OA ENDBRANCH 43 46 BRANCH 42 50 ATOM 50 O LIG 1 7.677 -1.017 -1.181 0.00 0.00 -0.493 OA ATOM 51 C LIG 1 7.633 -1.802 0.008 0.00 0.00 +0.277 C ENDBRANCH 42 50 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14