REMARK Name = BDB043101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.462 -0.124 0.072 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.097 0.481 -0.303 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.558 1.311 0.436 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.501 0.074 -1.482 0.00 0.00 -0.275 N ATOM 5 C LIG 1 1.100 -0.857 -2.429 0.00 0.00 +0.135 C ATOM 6 S LIG 1 -0.035 -0.906 -3.852 0.00 0.00 -0.130 S ATOM 7 C LIG 1 -0.754 0.735 -3.499 0.00 0.00 +0.040 C ATOM 8 C LIG 1 0.149 1.806 -4.132 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.152 0.829 -4.115 0.00 0.00 +0.025 C ATOM 10 C LIG 1 1.265 -2.280 -1.887 0.00 0.00 +0.034 C ATOM 11 C LIG 1 2.451 -2.451 -0.940 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -0.693 0.824 -1.959 0.00 0.00 +0.179 C ATOM 13 C LIG 1 2.355 -1.624 0.337 0.00 0.00 +0.032 C ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 4.251 0.663 1.603 0.00 0.00 +0.230 C ATOM 15 N LIG 1 2.920 0.580 1.268 0.00 0.00 -0.303 N ATOM 16 H LIG 1 2.224 1.137 1.756 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 5.113 0.061 0.961 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 4.566 1.488 2.879 0.00 0.00 +0.137 C ATOM 19 C LIG 1 3.919 2.873 2.871 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 6.752 2.456 2.257 0.00 0.00 +0.101 C ATOM 21 N LIG 1 6.030 1.530 3.123 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 6.386 0.589 2.930 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 12 23 ATOM 23 C LIG 1 -1.991 0.345 -1.264 0.00 0.00 +0.240 C ATOM 24 N LIG 1 -2.058 -1.028 -1.064 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -1.514 -1.581 -1.716 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -2.925 1.122 -1.076 0.00 0.00 -0.273 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.193 -1.632 -0.539 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -4.048 -1.171 0.472 0.00 0.00 -0.218 N ATOM 29 N LIG 1 -5.204 -1.903 0.479 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -4.961 -2.948 -0.312 0.00 0.00 +0.062 A ATOM 31 C LIG 1 -5.980 -4.013 -0.468 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -3.705 -2.848 -0.939 0.00 0.00 +0.068 A BRANCH 28 33 ATOM 33 C LIG 1 -3.825 -0.234 1.527 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.922 0.237 2.266 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.733 1.138 3.317 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.449 1.565 3.647 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.352 1.085 2.934 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.536 0.180 1.885 0.00 0.00 +0.028 A ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 12 23 TORSDOF 6