REMARK Name = BDB040949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.547 -1.336 0.577 0.00 0.00 -0.254 N ATOM 2 C LIG 1 2.266 -0.205 0.148 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.683 0.968 -0.288 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.724 1.916 -0.340 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.893 1.371 0.004 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.639 3.366 -0.643 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.212 1.116 -0.486 0.00 0.00 +0.090 C ATOM 8 C LIG 1 -0.381 -0.300 -0.700 0.00 0.00 +0.172 C ATOM 9 N LIG 1 3.640 0.037 0.137 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.153 -1.357 0.313 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.579 -2.250 0.751 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.736 -0.867 0.084 0.00 0.00 +0.067 A ATOM 13 C LIG 1 6.006 -0.435 0.493 0.00 0.00 +0.028 A ATOM 14 C LIG 1 7.096 -1.305 0.429 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.929 -2.598 -0.063 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.677 -3.019 -0.507 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.583 -2.153 -0.444 0.00 0.00 +0.028 A ENDBRANCH 9 12 BRANCH 7 18 ATOM 18 C LIG 1 -0.434 1.974 0.584 0.00 0.00 -0.000 A ATOM 19 S LIG 1 -0.090 1.766 2.257 0.00 0.00 -0.101 S ATOM 20 C LIG 1 -1.137 3.040 2.702 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -1.729 3.630 1.610 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -1.320 3.021 0.389 0.00 0.00 +0.012 A ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 N LIG 1 -1.818 -0.373 -1.003 0.00 0.00 -0.299 N ATOM 24 H LIG 1 -2.082 -0.391 -1.977 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.806 -0.206 -0.059 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -2.611 -0.030 1.135 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.200 -0.206 -0.572 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -5.136 0.628 0.054 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -6.465 0.674 -0.396 0.00 0.00 +0.056 A ATOM 30 C LIG 1 -6.846 -0.149 -1.467 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -5.918 -0.995 -2.080 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.597 -1.026 -1.633 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 -7.471 1.565 0.291 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -8.514 1.910 -0.516 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -8.025 0.979 1.387 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.934 2.740 0.721 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 8 23 BRANCH 1 38 ATOM 37 C LIG 1 1.972 -3.726 1.261 0.00 0.00 +0.025 C ATOM 38 C LIG 1 2.031 -2.247 1.625 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6