REMARK Name = BDB019502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.682 -1.857 0.287 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.367 -0.526 0.105 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.052 -0.500 -0.393 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.513 0.767 -0.673 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.218 1.948 -0.451 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.523 1.911 0.048 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.405 -1.864 -0.477 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.740 -2.353 -0.924 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -2.103 0.658 0.325 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.643 -2.668 -0.074 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.279 3.152 0.275 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -1.758 4.213 1.015 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -2.400 5.383 1.252 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.630 5.534 0.745 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -4.246 4.538 -0.003 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -3.565 3.342 -0.238 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -4.294 6.738 0.992 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -4.526 7.189 0.114 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -5.156 6.555 1.496 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 20 ATOM 20 C LIG 1 1.874 0.881 -1.229 0.00 0.00 +0.245 C ATOM 21 N LIG 1 2.749 1.603 -0.453 0.00 0.00 -0.307 N ATOM 22 H LIG 1 2.467 1.898 0.477 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 2.151 0.356 -2.298 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 4.169 1.641 -0.729 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 4.879 0.665 0.156 0.00 0.00 +0.075 A ATOM 26 C LIG 1 4.807 0.915 1.627 0.00 0.00 +0.257 A ATOM 27 O LIG 1 4.184 1.866 2.091 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 5.462 0.021 2.439 0.00 0.00 -0.326 N ATOM 29 H LIG 1 5.386 0.203 3.433 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 6.145 -1.084 1.990 0.00 0.00 +0.019 A ATOM 31 C LIG 1 6.754 -1.979 3.023 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.219 -1.308 0.670 0.00 0.00 +0.067 A ATOM 33 C LIG 1 5.603 -0.389 -0.262 0.00 0.00 +0.132 A BRANCH 33 34 ATOM 34 O LIG 1 5.721 -0.735 -1.591 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 6.955 -0.277 -2.142 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 4 20 BRANCH 1 36 ATOM 36 S LIG 1 -3.242 -2.446 0.657 0.00 0.00 +0.061 S ATOM 37 O LIG 1 -3.697 -1.599 1.744 0.00 0.00 -0.152 OA ATOM 38 O LIG 1 -3.080 -3.877 0.843 0.00 0.00 -0.152 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.345 -2.198 -0.769 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -4.334 -3.314 -1.792 0.00 0.00 +0.034 C ATOM 41 C LIG 1 -3.672 -2.006 -2.113 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 -5.605 -1.466 -0.429 0.00 0.00 +0.058 C BRANCH 42 44 ATOM 43 C LIG 1 -6.703 -3.468 0.720 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.689 -2.187 0.328 0.00 0.00 -0.032 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10