REMARK Name = BDB037590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.554 2.070 -0.408 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.422 1.075 -0.259 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.141 -0.275 -0.178 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.382 -0.951 -0.035 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.380 -0.056 -0.037 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.268 -0.806 -0.160 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.076 0.147 -1.080 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -1.792 1.160 -0.136 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.853 1.664 -0.808 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.728 2.494 -1.079 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.591 -2.411 0.092 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.789 -2.889 0.614 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.004 -4.300 0.814 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.396 -4.505 1.339 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.050 -3.152 1.426 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.994 -5.088 0.011 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.915 -2.117 1.194 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.701 -3.193 -0.251 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.540 -1.480 2.475 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.254 -0.986 3.487 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.685 2.314 -0.130 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.147 2.650 1.291 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.101 3.834 1.264 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.201 3.577 0.392 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.796 3.368 -0.959 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.898 2.144 -1.060 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.418 -0.277 -1.495 0.00 0.00 -0.298 N ATOM 28 H LIG 1 3.460 -1.014 -2.183 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.593 0.070 -0.859 0.00 0.00 +0.264 C ATOM 30 O LIG 1 4.647 0.778 0.137 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 5.808 -0.517 -1.457 0.00 0.00 +0.133 A ATOM 32 N LIG 1 6.933 -0.788 -0.675 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 7.915 -1.289 -1.404 0.00 0.00 +0.182 A ATOM 34 S LIG 1 7.536 -1.474 -3.077 0.00 0.00 -0.071 S ATOM 35 C LIG 1 5.975 -0.830 -2.795 0.00 0.00 +0.080 A BRANCH 33 36 ATOM 36 C LIG 1 9.278 -1.696 -0.914 0.00 0.00 +0.441 C ATOM 37 F LIG 1 9.531 -3.014 -1.149 0.00 0.00 -0.164 F ATOM 38 F LIG 1 10.274 -0.999 -1.528 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.443 -1.508 0.422 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.670 -1.072 1.278 0.00 0.00 -0.001 C ATOM 41 C LIG 1 2.436 -0.105 2.139 0.00 0.00 +0.004 C ATOM 42 C LIG 1 3.051 -1.430 1.754 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 0.129 4.247 -1.524 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.374 3.505 -0.216 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8