REMARK Name = BDB019360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.394 -1.135 0.145 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.758 -1.922 -0.821 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.702 -1.792 -0.901 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.919 -0.639 -1.874 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.142 -0.937 -2.932 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.265 -1.675 -2.173 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.896 -0.079 0.553 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.432 -1.782 0.462 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.620 -1.083 0.496 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.766 -0.351 -0.183 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.028 -2.433 1.426 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.329 -0.946 1.748 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.644 -0.245 1.535 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.754 1.138 1.726 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.971 1.790 1.501 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.097 1.073 1.076 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.982 -0.308 0.874 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.766 -0.961 1.098 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 8.370 1.749 0.829 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.138 1.824 -0.326 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.820 1.233 -1.654 0.00 0.00 +0.067 C ATOM 22 N LIG 1 10.321 2.539 -0.199 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 10.434 2.992 1.029 0.00 0.00 +0.156 A ATOM 24 S LIG 1 9.157 2.603 2.098 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.424 -1.796 -3.922 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.006 -1.254 -4.482 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.708 -1.698 0.769 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 -3.534 -0.519 1.071 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -3.221 0.017 1.871 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -4.170 0.206 0.084 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -4.227 -0.143 -1.089 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.788 1.489 0.612 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 -5.571 2.239 -0.466 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 -6.327 3.468 0.069 0.00 0.00 -0.017 C ATOM 35 C LIG 1 -7.191 4.070 -1.041 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -5.384 4.536 0.625 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.462 -2.858 0.066 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -2.685 -4.183 0.178 0.00 0.00 +0.010 C BRANCH 37 40 ATOM 39 C LIG 1 -5.008 -3.400 2.085 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -4.903 -3.078 0.599 0.00 0.00 +0.002 C ENDBRANCH 37 40 ENDBRANCH 27 37 ENDBRANCH 1 27 TORSDOF 12