REMARK Name = BDB033971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 1.939 -2.154 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.676 4.231 -1.642 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.270 3.239 -1.513 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.816 3.218 -0.654 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.597 4.179 -2.448 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -1.479 6.488 -0.857 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.437 5.395 -0.701 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.764 1.030 -1.234 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.266 -0.096 -1.853 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -0.884 -0.384 -2.748 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.939 1.261 -0.038 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.894 -1.183 -1.096 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.303 -0.795 -0.603 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.914 -1.822 0.321 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -4.951 -2.655 -0.120 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.498 -3.614 0.734 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.017 -3.746 2.035 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.990 -2.919 2.485 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.441 -1.960 1.633 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -1.933 -2.449 -1.990 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -0.648 -2.651 -2.687 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 0.078 -2.809 -1.985 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -0.704 -3.522 -3.218 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 1.422 1.276 -2.498 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 2.212 0.920 -1.272 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.550 -0.719 -0.894 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.339 -0.220 0.547 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.313 1.164 0.636 0.00 0.00 +0.053 A ATOM 29 C LIG 1 3.894 2.002 1.719 0.00 0.00 +0.067 C ATOM 30 N LIG 1 2.670 1.806 -0.412 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 3.885 -1.217 1.465 0.00 0.00 -0.007 A ATOM 32 C LIG 1 4.907 -2.084 1.061 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.415 -3.019 1.957 0.00 0.00 +0.124 A ATOM 34 F LIG 1 6.394 -3.844 1.561 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.928 -3.111 3.255 0.00 0.00 +0.038 A ATOM 36 C LIG 1 3.913 -2.252 3.669 0.00 0.00 +0.003 A ATOM 37 C LIG 1 3.394 -1.308 2.777 0.00 0.00 +0.009 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11