REMARK Name = BDB050885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.029 1.011 -0.144 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.124 -0.402 -0.528 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.389 -0.992 -0.144 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.623 -0.779 -1.758 0.00 0.00 +0.230 C ATOM 5 O LIG 1 -3.176 0.008 -2.527 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.435 -2.281 -2.087 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 N LIG 1 -3.342 -2.656 -3.193 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 -3.148 -2.026 -3.976 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 -4.291 -2.397 -2.918 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -0.969 -2.565 -2.458 0.00 0.00 +0.031 C BRANCH 10 11 ATOM 11 C LIG 1 -0.641 -4.035 -2.784 0.00 0.00 -0.015 C ATOM 12 C LIG 1 -0.907 -4.962 -1.593 0.00 0.00 +0.007 C ATOM 13 C LIG 1 0.826 -4.152 -3.211 0.00 0.00 +0.007 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -0.838 1.700 -0.883 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 O LIG 1 -0.962 3.123 -0.853 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.824 3.341 -1.252 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.561 1.284 -0.364 0.00 0.00 +0.167 C BRANCH 17 18 ATOM 18 O LIG 1 0.649 -0.151 -0.400 0.00 0.00 -0.388 OA ATOM 19 H LIG 1 1.602 -0.385 -0.355 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 1.653 1.920 -1.226 0.00 0.00 +0.218 C BRANCH 20 21 ATOM 21 S LIG 1 3.259 1.812 -0.455 0.00 0.00 +0.032 S ATOM 22 O LIG 1 4.260 2.204 -1.422 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 3.204 2.377 0.872 0.00 0.00 -0.158 OA BRANCH 21 24 ATOM 24 N LIG 1 3.429 0.120 -0.322 0.00 0.00 -0.194 NA ATOM 25 H LIG 1 4.079 -0.164 -1.062 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.850 -0.390 1.009 0.00 0.00 +0.105 C BRANCH 26 27 ATOM 27 C LIG 1 3.755 -1.918 1.023 0.00 0.00 +0.017 C BRANCH 27 29 ATOM 28 C LIG 1 6.168 -2.461 0.386 0.00 0.00 +0.004 C ATOM 29 C LIG 1 4.693 -2.651 0.057 0.00 0.00 -0.002 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 1 30 ATOM 30 C LIG 1 -2.002 1.099 1.399 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -2.056 2.514 2.006 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -1.953 2.443 3.538 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -1.859 3.835 4.171 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.532 4.932 3.343 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -3.727 4.394 2.567 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.331 3.277 1.596 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 17